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ENAMINE-ZINC03275535

 MMsINC code: MMs01345037
Type: Neutral
Formula: C21H20N2O4S
SMILES:   s1cccc1-c1nc2c(cccc2)c(c1)C(OCC(=O)NCC1OCCC1)=O
InChI:   InChI=1/C21H20N2O4S/c24-20(22-12-14-5-3-9-26-14)13-27-21(25)16-11-18(19-8-4-10-28-19)23-17-7-2-1-6-15(16)17/h1-2,4,6-8,10-11,14H,3,5,9,12-13H2,(H,22,24)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.467 g/mol  logS: -5.24047  SlogP: 3.4153  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0142545  Sterimol/B1: 2.56141  Sterimol/B2: 3.05662  Sterimol/B3: 3.54782
  Sterimol/B4: 11.3974  Sterimol/L: 19.1106 
 
 Surface and Volume Properties
  Accessible surface: 685.163  Positive charged surface: 411.114  Negative charged surface: 268.513  Volume: 367.125
  Hydrophobic surface: 575.896  Hydrophilic surface: 109.267
 
 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.