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ENAMINE-ZINC00081017

 MMsINC code: MMs01223308
Type: Neutral
Formula: C15H11ClN3S2+
SMILES:   ClC=1C=Cc2[nH+]c(cn2C=1)CSc1sc2c(n1)cccc2
InChI:   InChI=1/C15H10ClN3S2/c16-10-5-6-14-17-11(8-19(14)7-10)9-20-15-18-12-3-1-2-4-13(12)21-15/h1-8H,9H2/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.2679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.859 g/mol  logS: -5.65123  SlogP: 4.6435  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0368689  Sterimol/B1: 2.37718  Sterimol/B2: 2.88797  Sterimol/B3: 4.48937
  Sterimol/B4: 4.85288  Sterimol/L: 19.144 
 
 Surface and Volume Properties
  Accessible surface: 562.957  Positive charged surface: 293.574  Negative charged surface: 269.383  Volume: 284.5
  Hydrophobic surface: 435.686  Hydrophilic surface: 127.271
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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


MMs01223309
ENAMINE-ZINC00081017