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ENAMINE-ZINC00106133

 MMsINC code: MMs01224223
Type: Neutral
Formula: C16H10N4S2
SMILES:   S1c2c(-n3c1nnc3SCc1ccc(cc1)C#N)cccc2
InChI:   InChI=1/C16H10N4S2/c17-9-11-5-7-12(8-6-11)10-21-15-18-19-16-20(15)13-3-1-2-4-14(13)22-16/h1-8H,10H2

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Potential Energy
Epot(MMFF94)=72.8844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.416 g/mol  logS: -6.64901  SlogP: 4.16228  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0493646  Sterimol/B1: 2.49181  Sterimol/B2: 3.62976  Sterimol/B3: 3.63045
  Sterimol/B4: 7.54122  Sterimol/L: 17.3396 
 
 Surface and Volume Properties
  Accessible surface: 537.943  Positive charged surface: 239.199  Negative charged surface: 298.744  Volume: 288.75
  Hydrophobic surface: 367.812  Hydrophilic surface: 170.131
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.