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IFLAB-ZINC04167051

 MMsINC code: MMs02024577
Type: Neutral
Formula: C18H21N3O3S
SMILES:   s1cc(nc1-c1cccnc1)CCNC(=O)C1CCCCC1C(O)=O
InChI:   InChI=1/C18H21N3O3S/c22-16(14-5-1-2-6-15(14)18(23)24)20-9-7-13-11-25-17(21-13)12-4-3-8-19-10-12/h3-4,8,10-11,14-15H,1-2,5-7,9H2,(H,20,22)(H,23,24)/t14-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.45 g/mol  logS: -3.13417  SlogP: 2.75477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0948438  Sterimol/B1: 3.58417  Sterimol/B2: 4.85514  Sterimol/B3: 4.87746
  Sterimol/B4: 6.98269  Sterimol/L: 16.8369 
 
 Surface and Volume Properties
  Accessible surface: 617.803  Positive charged surface: 421.054  Negative charged surface: 196.749  Volume: 332.875
  Hydrophobic surface: 488.286  Hydrophilic surface: 129.517
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02024578
IFLAB-ZINC04167051