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ENAMINE-ZINC03356244

 MMsINC code: MMs01392844
Type: Neutral
Formula: C18H15ClN2O6S
SMILES:   Clc1ccc(cc1S(=O)(=O)NC(Cc1c2c([nH]c1)cccc2)C(O)=O)C(O)=O
InChI:   InChI=1/C18H15ClN2O6S/c19-13-6-5-10(17(22)23)8-16(13)28(26,27)21-15(18(24)25)7-11-9-20-14-4-2-1-3-12(11)14/h1-6,8-9,15,20-21H,7H2,(H,22,23)(H,24,25)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=42.0738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.845 g/mol  logS: -4.04166  SlogP: 2.49367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143675  Sterimol/B1: 2.76845  Sterimol/B2: 4.26198  Sterimol/B3: 5.23101
  Sterimol/B4: 7.64482  Sterimol/L: 14.8027 
 
 Surface and Volume Properties
  Accessible surface: 603.105  Positive charged surface: 304.44  Negative charged surface: 295.322  Volume: 343.5
  Hydrophobic surface: 344.39  Hydrophilic surface: 258.715
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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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Ions/Tautomers related molecules


MMs01392845
ENAMINE-ZINC03356244