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CHEMDIV-ZINC02928852

 MMsINC code: MMs00893211
Type: Neutral
Formula: C22H23N3O4S
SMILES:   S(=O)(=O)(N1CC(CCC1)C(=O)Nc1ccc(OC)cc1)c1c2ncccc2ccc1
InChI:   InChI=1/C22H23N3O4S/c1-29-19-11-9-18(10-12-19)24-22(26)17-7-4-14-25(15-17)30(27,28)20-8-2-5-16-6-3-13-23-21(16)20/h2-3,5-6,8-13,17H,4,7,14-15H2,1H3,(H,24,26)/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=81.5801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.509 g/mol  logS: -4.24265  SlogP: 3.2828  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116711  Sterimol/B1: 3.97488  Sterimol/B2: 5.22372  Sterimol/B3: 5.39634
  Sterimol/B4: 5.93432  Sterimol/L: 18.5546 
 
 Surface and Volume Properties
  Accessible surface: 657.771  Positive charged surface: 420.012  Negative charged surface: 233.115  Volume: 384.375
  Hydrophobic surface: 554.011  Hydrophilic surface: 103.76
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.