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ENAMINE-ZINC03325898

 MMsINC code: MMs01373158
Type: Neutral
Formula: C13H11ClN2O4S
SMILES:   Clc1c2c(sc1C(=O)NCC(OCC(=O)N)=O)cccc2
InChI:   InChI=1/C13H11ClN2O4S/c14-11-7-3-1-2-4-8(7)21-12(11)13(19)16-5-10(18)20-6-9(15)17/h1-4H,5-6H2,(H2,15,17)(H,16,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.2233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.76 g/mol  logS: -4.60538  SlogP: 1.313  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00414668  Sterimol/B1: 2.37435  Sterimol/B2: 2.37576  Sterimol/B3: 4.28746
  Sterimol/B4: 5.16245  Sterimol/L: 18.9523 
 
 Surface and Volume Properties
  Accessible surface: 548.998  Positive charged surface: 280.149  Negative charged surface: 263.313  Volume: 266
  Hydrophobic surface: 345.887  Hydrophilic surface: 203.111
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.