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CHEMBRIDGE-ZINC02882012

 MMsINC code: MMs00734361
Type: Ionized
Formula: C17H10Cl2NO4S-
SMILES:   Clc1c(N2C(=O)C(Sc3ccccc3C(=O)[O-])CC2=O)cccc1Cl
InChI:   InChI=1/C17H11Cl2NO4S/c18-10-5-3-6-11(15(10)19)20-14(21)8-13(16(20)22)25-12-7-2-1-4-9(12)17(23)24/h1-7,13H,8H2,(H,23,24)/p-1/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=72.9146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.242 g/mol  logS: -6.41322  SlogP: 2.7811  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101539  Sterimol/B1: 2.60622  Sterimol/B2: 3.55465  Sterimol/B3: 5.34149
  Sterimol/B4: 6.59885  Sterimol/L: 15.1505 
 
 Surface and Volume Properties
  Accessible surface: 548.519  Positive charged surface: 208.844  Negative charged surface: 339.675  Volume: 318.625
  Hydrophobic surface: 407.617  Hydrophilic surface: 140.902
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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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MMs00734360
CHEMBRIDGE-ZINC02882012