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ENAMINE-ZINC03312172

 MMsINC code: MMs01364638
Type: Neutral
Formula: C18H14Cl2N2O6S
SMILES:   Clc1cccc(Cl)c1S(=O)(=O)NCC(OCCN1C(=O)c2c(cccc2)C1=O)=O
InChI:   InChI=1/C18H14Cl2N2O6S/c19-13-6-3-7-14(20)16(13)29(26,27)21-10-15(23)28-9-8-22-17(24)11-4-1-2-5-12(11)18(22)25/h1-7,21H,8-10H2

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Potential Energy
Epot(MMFF94)=51.6501 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 457.29 g/mol  logS: -5.4438  SlogP: 2.1111  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0835766  Sterimol/B1: 3.40701  Sterimol/B2: 3.6894  Sterimol/B3: 4.96045
  Sterimol/B4: 7.10275  Sterimol/L: 17.3676 
 
 Surface and Volume Properties
  Accessible surface: 660.563  Positive charged surface: 306.994  Negative charged surface: 353.569  Volume: 360.875
  Hydrophobic surface: 487.629  Hydrophilic surface: 172.934
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: no related molecules available.