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ENAMINE-ZINC03267896

 MMsINC code: MMs01340574
Type: Neutral
Formula: C15H10ClN3S3
SMILES:   Clc1cc2nc(sc2cc1)Sc1ncnc2sc(C)c(c12)C
InChI:   InChI=1/C15H10ClN3S3/c1-7-8(2)20-13-12(7)14(18-6-17-13)22-15-19-10-5-9(16)3-4-11(10)21-15/h3-6H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.8786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.917 g/mol  logS: -8.20419  SlogP: 5.72244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00540146  Sterimol/B1: 2.42443  Sterimol/B2: 2.51235  Sterimol/B3: 2.5249
  Sterimol/B4: 6.97626  Sterimol/L: 17.853 
 
 Surface and Volume Properties
  Accessible surface: 541.606  Positive charged surface: 243.085  Negative charged surface: 293.781  Volume: 300.875
  Hydrophobic surface: 445.068  Hydrophilic surface: 96.538
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.