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ANALYTICONDISCOVERY-ZINC05433686

MMsINC code: MMs00037497

Type: Neutral
Formula: C21H28N6O4S
SMILES:   S1CC(NC1)C(=O)N1CCN(CC1C(=O)NC1CCCNC1=O)C(=O)Nc1ccccc1
InChI:   InChI=1/C21H28N6O4S/c28-18-15(7-4-8-22-18)25-19(29)17-11-26(21(31)24-14-5-2-1-3-6-14)9-10-27(17)20(30)16-12-32-13-23-16/h1-3,5-6,15-17,23H,4,7-13H2,(H,22,28)(H,24,31)(H,25,29)/t15-,16-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=152.752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.559 g/mol  logS: -3.0483  SlogP: -0.2114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.064202  Sterimol/B1: 3.04101  Sterimol/B2: 4.33524  Sterimol/B3: 4.60846
  Sterimol/B4: 9.67893  Sterimol/L: 18.0369 
 
 Surface and Volume Properties
  Accessible surface: 720.241  Positive charged surface: 490.633  Negative charged surface: 229.608  Volume: 415.125
  Hydrophobic surface: 504.848  Hydrophilic surface: 215.393
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.