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ENAMINE-ZINC03488913

 MMsINC code: MMs01470019
Type: Neutral
Formula: C21H24Cl2N2O5S
SMILES:   Clc1cc(Cl)ccc1CCNC(=O)COC(=O)C(NS(=O)(=O)c1ccccc1)C(C)C
InChI:   InChI=1/C21H24Cl2N2O5S/c1-14(2)20(25-31(28,29)17-6-4-3-5-7-17)21(27)30-13-19(26)24-11-10-15-8-9-16(22)12-18(15)23/h3-9,12,14,20,25H,10-11,13H2,1-2H3,(H,24,26)/t20-/m0/s1

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Potential Energy
Epot(MMFF94)=64.8661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 487.404 g/mol  logS: -5.8323  SlogP: 3.19837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.057717  Sterimol/B1: 2.94774  Sterimol/B2: 3.10737  Sterimol/B3: 4.42935
  Sterimol/B4: 9.59534  Sterimol/L: 20.8887 
 
 Surface and Volume Properties
  Accessible surface: 754.234  Positive charged surface: 376.083  Negative charged surface: 378.151  Volume: 420.625
  Hydrophobic surface: 582.949  Hydrophilic surface: 171.285
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.