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CHEMDIV-ZINC05182380

 MMsINC code: MMs00994025
Type: Neutral
Formula: C14H15ClN3S+
SMILES:   Clc1ccc(cc1)-c1[nH+]c2SC(=Nn2c1)CCCC
InChI:   InChI=1/C14H14ClN3S/c1-2-3-4-13-17-18-9-12(16-14(18)19-13)10-5-7-11(15)8-6-10/h5-9H,2-4H2,1H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.2736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.814 g/mol  logS: -5.99803  SlogP: 4.0801  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0295508  Sterimol/B1: 2.48048  Sterimol/B2: 3.1884  Sterimol/B3: 4.3819
  Sterimol/B4: 4.97128  Sterimol/L: 19.1249 
 
 Surface and Volume Properties
  Accessible surface: 541.279  Positive charged surface: 308.72  Negative charged surface: 232.559  Volume: 272.375
  Hydrophobic surface: 394.215  Hydrophilic surface: 147.064
 
 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


MMs00994026
CHEMDIV-ZINC05182380