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ENAMINE-ZINC06610143

 MMsINC code: MMs01686284
Type: Neutral
Formula: C19H20N2O3S
SMILES:   s1c2CCC(Cc2cc1C(=O)N1CC(Oc2c1cccc2)C(=O)N)C
InChI:   InChI=1/C19H20N2O3S/c1-11-6-7-16-12(8-11)9-17(25-16)19(23)21-10-15(18(20)22)24-14-5-3-2-4-13(14)21/h2-5,9,11,15H,6-8,10H2,1H3,(H2,20,22)/t11-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.446 g/mol  logS: -5.13736  SlogP: 2.76594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0319341  Sterimol/B1: 2.5372  Sterimol/B2: 3.80776  Sterimol/B3: 4.41793
  Sterimol/B4: 6.97492  Sterimol/L: 17.1693 
 
 Surface and Volume Properties
  Accessible surface: 581.43  Positive charged surface: 378.403  Negative charged surface: 203.027  Volume: 326
  Hydrophobic surface: 425.368  Hydrophilic surface: 156.062
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.