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ASINEX-ZINC02269470

 MMsINC code: MMs00266838
Type: Neutral
Formula: C21H13N3S2
SMILES:   s1c2c(nc1Sc1nnc(c3c1cccc3)-c1ccccc1)cccc2
InChI:   InChI=1/C21H13N3S2/c1-2-8-14(9-3-1)19-15-10-4-5-11-16(15)20(24-23-19)26-21-22-17-12-6-7-13-18(17)25-21/h1-13H

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Potential Energy
Epot(MMFF94)=135.618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.488 g/mol  logS: -8.83599  SlogP: 6.0577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0153651  Sterimol/B1: 2.59274  Sterimol/B2: 2.90611  Sterimol/B3: 2.97198
  Sterimol/B4: 9.50478  Sterimol/L: 17.1942 
 
 Surface and Volume Properties
  Accessible surface: 603.81  Positive charged surface: 281.541  Negative charged surface: 308.445  Volume: 337.125
  Hydrophobic surface: 542.535  Hydrophilic surface: 61.275
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.