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ENAMINE-ZINC03279593

 MMsINC code: MMs01347198
Type: Neutral
Formula: C17H14Cl2N2O4S
SMILES:   Clc1c(S(=O)(=O)NC(Cc2c3c([nH]c2)cccc3)C(O)=O)cccc1Cl
InChI:   InChI=1/C17H14Cl2N2O4S/c18-12-5-3-7-15(16(12)19)26(24,25)21-14(17(22)23)8-10-9-20-13-6-2-1-4-11(10)13/h1-7,9,14,20-21H,8H2,(H,22,23)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=40.3167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.281 g/mol  logS: -4.80655  SlogP: 3.44887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164755  Sterimol/B1: 2.60056  Sterimol/B2: 4.39457  Sterimol/B3: 5.00103
  Sterimol/B4: 6.61816  Sterimol/L: 15.7542 
 
 Surface and Volume Properties
  Accessible surface: 579.545  Positive charged surface: 265.102  Negative charged surface: 311.101  Volume: 333.375
  Hydrophobic surface: 417.818  Hydrophilic surface: 161.727
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs01347199
ENAMINE-ZINC03279593