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OTAVA-ZINC01291041

 MMsINC code: MMs02560420
Type: Neutral
Formula: C17H14N4S2
SMILES:   s1c2c(nc1Nc1ncnc3sc4CCCCc4c13)cccc2
InChI:   InChI=1/C17H14N4S2/c1-3-7-12-10(5-1)14-15(18-9-19-16(14)22-12)21-17-20-11-6-2-4-8-13(11)23-17/h2,4,6,8-9H,1,3,5,7H2,(H,18,19,20,21)

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Potential Energy
Epot(MMFF94)=59.6983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.459 g/mol  logS: -6.85991  SlogP: 4.92334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0132238  Sterimol/B1: 2.8935  Sterimol/B2: 2.98732  Sterimol/B3: 2.9921
  Sterimol/B4: 7.5959  Sterimol/L: 16.457 
 
 Surface and Volume Properties
  Accessible surface: 543.032  Positive charged surface: 333.044  Negative charged surface: 204.687  Volume: 300.75
  Hydrophobic surface: 433.738  Hydrophilic surface: 109.294
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.