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CHEMDIV-ZINC04911774

 MMsINC code: MMs00965041
Type: Neutral
Formula: C19H16N4OS2
SMILES:   s1cccc1CNC(=O)c1ccc(cc1)CSc1[nH]c2c(n1)cncc2
InChI:   InChI=1/C19H16N4OS2/c24-18(21-10-15-2-1-9-25-15)14-5-3-13(4-6-14)12-26-19-22-16-7-8-20-11-17(16)23-19/h1-9,11H,10,12H2,(H,21,24)(H,22,23)

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Potential Energy
Epot(MMFF94)=57.1425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.496 g/mol  logS: -5.65818  SlogP: 4.7745  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0326897  Sterimol/B1: 2.28617  Sterimol/B2: 3.33372  Sterimol/B3: 4.46337
  Sterimol/B4: 7.15611  Sterimol/L: 21.4322 
 
 Surface and Volume Properties
  Accessible surface: 653.601  Positive charged surface: 376.523  Negative charged surface: 277.078  Volume: 346.375
  Hydrophobic surface: 500.28  Hydrophilic surface: 153.321
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1
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Ions/Tautomers related molecules


MMs00965042
CHEMDIV-ZINC04911774