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COMGENEX-ZINC06682984

 MMsINC code: MMs01181142
Type: Neutral
Formula: C15H15N3O2S
SMILES:   s1ccnc1CN(C(=O)CN1Cc2c(cccc2)C1=O)C
InChI:   InChI=1/C15H15N3O2S/c1-17(9-13-16-6-7-21-13)14(19)10-18-8-11-4-2-3-5-12(11)15(18)20/h2-7H,8-10H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.8685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.37 g/mol  logS: -2.08335  SlogP: 2.2903  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.075794  Sterimol/B1: 2.51547  Sterimol/B2: 2.80616  Sterimol/B3: 4.48094
  Sterimol/B4: 7.38542  Sterimol/L: 15.5821 
 
 Surface and Volume Properties
  Accessible surface: 536.233  Positive charged surface: 345.48  Negative charged surface: 190.753  Volume: 274.875
  Hydrophobic surface: 450.528  Hydrophilic surface: 85.705
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.