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ASINEX-ZINC00245452

 MMsINC code: MMs00098403
Type: Neutral
Formula: C11H10ClN2S+
SMILES:   Clc1ccc(cc1)-c1[nH+]c2SCCn2c1
InChI:   InChI=1/C11H9ClN2S/c12-9-3-1-8(2-4-9)10-7-14-5-6-15-11(14)13-10/h1-4,7H,5-6H2/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.6272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.734 g/mol  logS: -4.76017  SlogP: 2.9947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0218147  Sterimol/B1: 2.40172  Sterimol/B2: 2.76323  Sterimol/B3: 3.0675
  Sterimol/B4: 4.8614  Sterimol/L: 14.8784 
 
 Surface and Volume Properties
  Accessible surface: 426.108  Positive charged surface: 244.204  Negative charged surface: 181.904  Volume: 212
  Hydrophobic surface: 313.571  Hydrophilic surface: 112.537
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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


MMs00098404
ASINEX-ZINC00245452