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CHEMBRIDGE-ZINC00443960

 MMsINC code: MMs00616919
Type: Neutral
Formula: C15H14ClN2S+
SMILES:   Clc1cc2[nH+]c(SCc3ccc(cc3)C)[nH]c2cc1
InChI:   InChI=1/C15H13ClN2S/c1-10-2-4-11(5-3-10)9-19-15-17-13-7-6-12(16)8-14(13)18-15/h2-8H,9H2,1H3,(H,17,18)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.6603 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.81 g/mol  logS: -6.37944  SlogP: 4.50252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0146515  Sterimol/B1: 2.81457  Sterimol/B2: 3.53282  Sterimol/B3: 3.94006
  Sterimol/B4: 4.09301  Sterimol/L: 17.9618 
 
 Surface and Volume Properties
  Accessible surface: 531.852  Positive charged surface: 287.447  Negative charged surface: 244.405  Volume: 270.5
  Hydrophobic surface: 425.592  Hydrophilic surface: 106.26
 
 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


MMs00616920
CHEMBRIDGE-ZINC00443960