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COMGENEX-ZINC06711764

 MMsINC code: MMs01191554
Type: Neutral
Formula: C21H23N5O2S
SMILES:   S(Cc1oc(cc1)C(=O)NCc1cccnc1)c1nc(cc(n1)N1CCCC1)C
InChI:   InChI=1/C21H23N5O2S/c1-15-11-19(26-9-2-3-10-26)25-21(24-15)29-14-17-6-7-18(28-17)20(27)23-13-16-5-4-8-22-12-16/h4-8,11-12H,2-3,9-10,13-14H2,1H3,(H,23,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.1396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.514 g/mol  logS: -5.3436  SlogP: 4.12832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.098452  Sterimol/B1: 2.26564  Sterimol/B2: 3.50637  Sterimol/B3: 7.19561
  Sterimol/B4: 8.33803  Sterimol/L: 18.0397 
 
 Surface and Volume Properties
  Accessible surface: 737.02  Positive charged surface: 508.288  Negative charged surface: 228.732  Volume: 384.625
  Hydrophobic surface: 576.927  Hydrophilic surface: 160.093
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.