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NCID-ZINC01651919

 MMsINC code: MMs02291203
Type: Neutral
Formula: C10H8ClNO2S
SMILES:   Clc1cc(c2c(sc(C(O)=O)c2N)c1)C
InChI:   InChI=1/C10H8ClNO2S/c1-4-2-5(11)3-6-7(4)8(12)9(15-6)10(13)14/h2-3H,12H2,1H3,(H,13,14)

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Potential Energy
Epot(MMFF94)=42.5959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.698 g/mol  logS: -3.93672  SlogP: 3.14352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0121361  Sterimol/B1: 1.969  Sterimol/B2: 2.15815  Sterimol/B3: 2.50616
  Sterimol/B4: 6.84013  Sterimol/L: 12.8533 
 
 Surface and Volume Properties
  Accessible surface: 399.377  Positive charged surface: 173.78  Negative charged surface: 220.068  Volume: 195.5
  Hydrophobic surface: 274.657  Hydrophilic surface: 124.72
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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


MMs02291204
NCID-ZINC01651919