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SPECS-ZINC04184212

 MMsINC code: MMs03937956
Type: Neutral
Formula: C22H15N5OS
SMILES:   s1c2cc(N\N=C/3\C(=NN(C\3=O)c3ccccc3)c3ccccc3)ccc2nc1
InChI:   InChI=1/C22H15N5OS/c28-22-21(25-24-16-11-12-18-19(13-16)29-14-23-18)20(15-7-3-1-4-8-15)26-27(22)17-9-5-2-6-10-17/h1-14,24H/b25-21-

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Potential Energy
Epot(MMFF94)=137.469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.462 g/mol  logS: -6.56814  SlogP: 4.5153  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.52692e-06  Sterimol/B1: 2.17992  Sterimol/B2: 2.19008  Sterimol/B3: 2.52225
  Sterimol/B4: 11.4279  Sterimol/L: 18.6013 
 
 Surface and Volume Properties
  Accessible surface: 651.192  Positive charged surface: 332.422  Negative charged surface: 318.77  Volume: 363.625
  Hydrophobic surface: 529.174  Hydrophilic surface: 122.018
 
 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.