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IBS-ZINC06760655

 MMsINC code: MMs01971244
Type: Neutral
Formula: C19H21N3O5S
SMILES:   s1c2c(CC(OC2)(C)C)c(C(OC)=O)c1NC(=O)C(=O)NNc1ccccc1
InChI:   InChI=1/C19H21N3O5S/c1-19(2)9-12-13(10-27-19)28-17(14(12)18(25)26-3)20-15(23)16(24)22-21-11-7-5-4-6-8-11/h4-8,21H,9-10H2,1-3H3,(H,20,23)(H,22,24)

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Potential Energy
Epot(MMFF94)=141.115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.459 g/mol  logS: -4.73484  SlogP: 2.73417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0191615  Sterimol/B1: 2.87678  Sterimol/B2: 3.86483  Sterimol/B3: 4.06899
  Sterimol/B4: 7.15694  Sterimol/L: 20.216 
 
 Surface and Volume Properties
  Accessible surface: 673.464  Positive charged surface: 410.653  Negative charged surface: 262.81  Volume: 360.875
  Hydrophobic surface: 473.379  Hydrophilic surface: 200.085
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.