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ENAMINE-ZINC03301744

 MMsINC code: MMs01358956
Type: Neutral
Formula: C14H11N5OS2
SMILES:   S1c2c(-n3c1nnc3SCC(=O)C(C(=N)C)C#N)cccc2
InChI:   InChI=1/C14H11N5OS2/c1-8(16)9(6-15)11(20)7-21-13-17-18-14-19(13)10-4-2-3-5-12(10)22-14/h2-5,9,16H,7H2,1H3/b16-8-/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=71.0488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.408 g/mol  logS: -5.53485  SlogP: 2.57255  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0514823  Sterimol/B1: 2.19462  Sterimol/B2: 3.30987  Sterimol/B3: 6.07381
  Sterimol/B4: 6.40509  Sterimol/L: 16.1172 
 
 Surface and Volume Properties
  Accessible surface: 540.734  Positive charged surface: 235.377  Negative charged surface: 305.357  Volume: 284.375
  Hydrophobic surface: 318.913  Hydrophilic surface: 221.821
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01358957
ENAMINE-ZINC03301744