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CHEMBLOCK-ZINC00087621

 MMsINC code: MMs00495618
Type: Neutral
Formula: C10H9Cl2NO3S
SMILES:   Clc1cc(Cl)cc(C2SCC(N2)C(O)=O)c1O
InChI:   InChI=1/C10H9Cl2NO3S/c11-4-1-5(8(14)6(12)2-4)9-13-7(3-17-9)10(15)16/h1-2,7,9,13-14H,3H2,(H,15,16)/t7-,9-/m1/s1

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Potential Energy
Epot(MMFF94)=49.9464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.158 g/mol  logS: -3.2493  SlogP: 2.5827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0778641  Sterimol/B1: 3.49348  Sterimol/B2: 3.72717  Sterimol/B3: 4.43035
  Sterimol/B4: 5.22658  Sterimol/L: 13.7758 
 
 Surface and Volume Properties
  Accessible surface: 454.843  Positive charged surface: 188.978  Negative charged surface: 265.866  Volume: 229.5
  Hydrophobic surface: 270.433  Hydrophilic surface: 184.41
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00495619
CHEMBLOCK-ZINC00087621