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ENAMINE-ZINC00009579

 MMsINC code: MMs01221899
Type: Neutral
Formula: C15H11ClN3S2+
SMILES:   Clc1cc2[nH]c(SCc3sc4c(n3)cccc4)[nH+]c2cc1
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)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.7255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.859 g/mol  logS: -6.42245  SlogP: 4.8038  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0110964  Sterimol/B1: 2.81521  Sterimol/B2: 3.16931  Sterimol/B3: 3.57735
  Sterimol/B4: 4.85927  Sterimol/L: 18.9469 
 
 Surface and Volume Properties
  Accessible surface: 553.756  Positive charged surface: 267.681  Negative charged surface: 286.075  Volume: 284.875
  Hydrophobic surface: 421.319  Hydrophilic surface: 132.437
 
 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


MMs01221900
ENAMINE-ZINC00009579