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NANOSIN-ZINC04750980

 MMsINC code: MMs02211999
Type: Neutral
Formula: C22H15N5OS
SMILES:   s1c2c(nc1N\N=C/1\C(=NN(C\1=O)c1ccccc1)c1ccccc1)cccc2
InChI:   InChI=1/C22H15N5OS/c28-21-20(24-25-22-23-17-13-7-8-14-18(17)29-22)19(15-9-3-1-4-10-15)26-27(21)16-11-5-2-6-12-16/h1-14H,(H,23,25)/b24-20-

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Potential Energy
Epot(MMFF94)=132.159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.462 g/mol  logS: -7.16988  SlogP: 4.5153  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.8656e-06  Sterimol/B1: 2.17616  Sterimol/B2: 2.19384  Sterimol/B3: 2.53474
  Sterimol/B4: 11.6236  Sterimol/L: 18.7902 
 
 Surface and Volume Properties
  Accessible surface: 653.643  Positive charged surface: 332.321  Negative charged surface: 321.322  Volume: 363.125
  Hydrophobic surface: 546.609  Hydrophilic surface: 107.034
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.