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ENAMINE-ZINC03381412

 MMsINC code: MMs01407203
Type: Neutral
Formula: C21H19ClN2O5S
SMILES:   Clc1ccccc1CNC(=O)COC(=O)CNS(=O)(=O)c1cc2c(cc1)cccc2
InChI:   InChI=1/C21H19ClN2O5S/c22-19-8-4-3-7-17(19)12-23-20(25)14-29-21(26)13-24-30(27,28)18-10-9-15-5-1-2-6-16(15)11-18/h1-11,24H,12-14H2,(H,23,25)

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Potential Energy
Epot(MMFF94)=58.4521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.911 g/mol  logS: -6.18367  SlogP: 2.8975  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0402815  Sterimol/B1: 2.37618  Sterimol/B2: 3.95576  Sterimol/B3: 4.26232
  Sterimol/B4: 7.8928  Sterimol/L: 21.7259 
 
 Surface and Volume Properties
  Accessible surface: 725.335  Positive charged surface: 356.088  Negative charged surface: 358.177  Volume: 386.375
  Hydrophobic surface: 544.217  Hydrophilic surface: 181.118
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.