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ENAMINE-ZINC02650986

 MMsINC code: MMs01275396
Type: Neutral
Formula: C19H21ClN2O5S2
SMILES:   Clc1cc(NC(=O)C(OC(=O)C2CCN(S(=O)(=O)c3sccc3)CC2)C)ccc1
InChI:   InChI=1/C19H21ClN2O5S2/c1-13(18(23)21-16-5-2-4-15(20)12-16)27-19(24)14-7-9-22(10-8-14)29(25,26)17-6-3-11-28-17/h2-6,11-14H,7-10H2,1H3,(H,21,23)/t13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.971 g/mol  logS: -5.03841  SlogP: 3.3726  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0831228  Sterimol/B1: 2.16465  Sterimol/B2: 4.27173  Sterimol/B3: 4.99595
  Sterimol/B4: 8.63713  Sterimol/L: 19.6586 
 
 Surface and Volume Properties
  Accessible surface: 701.18  Positive charged surface: 351.303  Negative charged surface: 349.878  Volume: 388.125
  Hydrophobic surface: 557.556  Hydrophilic surface: 143.624
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.