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ENAMINE-ZINC03495628

 MMsINC code: MMs01473753
Type: Neutral
Formula: C14H12N4O2S2
SMILES:   S1c2c(-n3c1nnc3SCC(=O)N1CCCC1=O)cccc2
InChI:   InChI=1/C14H12N4O2S2/c19-11-6-3-7-17(11)12(20)8-21-13-15-16-14-18(13)9-4-1-2-5-10(9)22-14/h1-2,4-5H,3,6-8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.8137 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.408 g/mol  logS: -5.2166  SlogP: 1.973  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0102496  Sterimol/B1: 2.55682  Sterimol/B2: 2.59415  Sterimol/B3: 2.8885
  Sterimol/B4: 7.04767  Sterimol/L: 17.0156 
 
 Surface and Volume Properties
  Accessible surface: 532.56  Positive charged surface: 273.57  Negative charged surface: 258.991  Volume: 279
  Hydrophobic surface: 376.037  Hydrophilic surface: 156.523
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.