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ENAMINE-ZINC03394312

 MMsINC code: MMs01415762
Type: Neutral
Formula: C10H12ClN2S+
SMILES:   Clc1cc2[nH+]c(S)n(c2cc1)CCC
InChI:   InChI=1/C10H11ClN2S/c1-2-5-13-9-4-3-7(11)6-8(9)12-10(13)14/h3-4,6H,2,5H2,1H3,(H,12,14)/p+1

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Potential Energy
Epot(MMFF94)=1.92673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.739 g/mol  logS: -4.55719  SlogP: 3.0739  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0596524  Sterimol/B1: 2.42227  Sterimol/B2: 3.12932  Sterimol/B3: 3.37548
  Sterimol/B4: 6.37152  Sterimol/L: 13.0275 
 
 Surface and Volume Properties
  Accessible surface: 427.182  Positive charged surface: 229.214  Negative charged surface: 197.968  Volume: 208
  Hydrophobic surface: 298.937  Hydrophilic surface: 128.245
 
 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


MMs01415763
ENAMINE-ZINC03394312