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NCID-ZINC02036363

MMsINC code: MMs02378894

Type: Tautomer
Formula: C10H12ClNS
SMILES:   Clc1ccc(cc1)C1SCCCN1
InChI:   InChI=1/C10H12ClNS/c11-9-4-2-8(3-5-9)10-12-6-1-7-13-10/h2-5,10,12H,1,6-7H2/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=16.2207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.732 g/mol  logS: -3.08289  SlogP: 3.1606  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0956959  Sterimol/B1: 2.44821  Sterimol/B2: 2.71222  Sterimol/B3: 3.83642
  Sterimol/B4: 4.91335  Sterimol/L: 13.352 
 
 Surface and Volume Properties
  Accessible surface: 403.084  Positive charged surface: 230.344  Negative charged surface: 172.74  Volume: 197.75
  Hydrophobic surface: 351.204  Hydrophilic surface: 51.88
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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MMs02378893
NCID-ZINC02036363