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ENAMINE-ZINC04985889

 MMsINC code: MMs01572447
Type: Neutral
Formula: C21H25N5O2S
SMILES:   S(CC(=O)NC1CCCCC1C)c1nnc(n1Cc1occc1)-c1cccnc1
InChI:   InChI=1/C21H25N5O2S/c1-15-6-2-3-9-18(15)23-19(27)14-29-21-25-24-20(16-7-4-10-22-12-16)26(21)13-17-8-5-11-28-17/h4-5,7-8,10-12,15,18H,2-3,6,9,13-14H2,1H3,(H,23,27)/t15-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.2114 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.53 g/mol  logS: -6.293  SlogP: 4.0348  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0509623  Sterimol/B1: 2.26834  Sterimol/B2: 5.17935  Sterimol/B3: 6.07593
  Sterimol/B4: 6.54934  Sterimol/L: 20.6193 
 
 Surface and Volume Properties
  Accessible surface: 691.76  Positive charged surface: 440.627  Negative charged surface: 251.133  Volume: 387.625
  Hydrophobic surface: 545.131  Hydrophilic surface: 146.629
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.