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NCID-ZINC00335723

 MMsINC code: MMs02214157
Type: Neutral
Formula: C9H10ClN2S+
SMILES:   Clc1cc2[nH+]c([nH]c2cc1)CCS
InChI:   InChI=1/C9H9ClN2S/c10-6-1-2-7-8(5-6)12-9(11-7)3-4-13/h1-2,5,13H,3-4H2,(H,11,12)/p+1

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Potential Energy
Epot(MMFF94)=15.2836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.712 g/mol  logS: -3.36979  SlogP: 2.10767  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.053546  Sterimol/B1: 2.40413  Sterimol/B2: 3.12894  Sterimol/B3: 3.29263
  Sterimol/B4: 4.73647  Sterimol/L: 14.2169 
 
 Surface and Volume Properties
  Accessible surface: 413.279  Positive charged surface: 224.49  Negative charged surface: 188.789  Volume: 190.625
  Hydrophobic surface: 287.356  Hydrophilic surface: 125.923
 
 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


MMs02214158
NCID-ZINC00335723