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CHEMDIV-ZINC06802593

 MMsINC code: MMs01029672
Type: Neutral
Formula: C19H20N2O3S
SMILES:   S1CCN(c2cc(ccc12)C(=O)NCc1cc2OCOc2cc1)CC
InChI:   InChI=1/C19H20N2O3S/c1-2-21-7-8-25-18-6-4-14(10-15(18)21)19(22)20-11-13-3-5-16-17(9-13)24-12-23-16/h3-6,9-10H,2,7-8,11-12H2,1H3,(H,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.446 g/mol  logS: -4.67887  SlogP: 3.5437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.043352  Sterimol/B1: 2.57314  Sterimol/B2: 3.29299  Sterimol/B3: 4.27
  Sterimol/B4: 6.9802  Sterimol/L: 18.1525 
 
 Surface and Volume Properties
  Accessible surface: 608.147  Positive charged surface: 398.629  Negative charged surface: 209.519  Volume: 331
  Hydrophobic surface: 425.254  Hydrophilic surface: 182.893
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.