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ENAMINE-ZINC01804874

 MMsINC code: MMs01244713
Type: Neutral
Formula: C17H13N5OS3
SMILES:   s1c(C)c(C)c(C#N)c1NC(=O)CSc1n2-c3c(Sc2nn1)cccc3
InChI:   InChI=1/C17H13N5OS3/c1-9-10(2)25-15(11(9)7-18)19-14(23)8-24-16-20-21-17-22(16)12-5-3-4-6-13(12)26-17/h3-6H,8H2,1-2H3,(H,19,23)

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Potential Energy
Epot(MMFF94)=95.1618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.523 g/mol  logS: -7.31641  SlogP: 4.01272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00448946  Sterimol/B1: 2.51257  Sterimol/B2: 2.52265  Sterimol/B3: 5.04769
  Sterimol/B4: 5.20836  Sterimol/L: 19.0993 
 
 Surface and Volume Properties
  Accessible surface: 632.177  Positive charged surface: 295.429  Negative charged surface: 336.747  Volume: 342.5
  Hydrophobic surface: 435.352  Hydrophilic surface: 196.825
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.