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ENAMINE-ZINC00009579

 MMsINC code: MMs01221900
Type: Tautomer
Formula: C15H10ClN3S2
SMILES:   Clc1cc2[nH]c(SCc3sc4c(n3)cccc4)nc2cc1
InChI:   InChI=1/C15H10ClN3S2/c16-9-5-6-10-12(7-9)19-15(18-10)20-8-14-17-11-3-1-2-4-13(11)21-14/h1-7H,8H2,(H,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.4124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.851 g/mol  logS: -6.44684  SlogP: 5.3847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0362171  Sterimol/B1: 2.97713  Sterimol/B2: 3.76561  Sterimol/B3: 4.13298
  Sterimol/B4: 4.93791  Sterimol/L: 19.4299 
 
 Surface and Volume Properties
  Accessible surface: 557.388  Positive charged surface: 252.748  Negative charged surface: 304.64  Volume: 280.875
  Hydrophobic surface: 442.572  Hydrophilic surface: 114.816
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs01221899
ENAMINE-ZINC00009579