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OTAVA-ZINC05414396

 MMsINC code: MMs02596986
Type: Neutral
Formula: C21H23N3O4S
SMILES:   s1c2N=CN(C(CC)C(OCCC)=O)C(=O)c2c(C)c1C(=O)Nc1ccccc1
InChI:   InChI=1/C21H23N3O4S/c1-4-11-28-21(27)15(5-2)24-12-22-19-16(20(24)26)13(3)17(29-19)18(25)23-14-9-7-6-8-10-14/h6-10,12,15H,4-5,11H2,1-3H3,(H,23,25)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=76.8423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.498 g/mol  logS: -5.69626  SlogP: 4.15622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0485449  Sterimol/B1: 2.45641  Sterimol/B2: 3.89582  Sterimol/B3: 4.29363
  Sterimol/B4: 8.08817  Sterimol/L: 22.6726 
 
 Surface and Volume Properties
  Accessible surface: 697.636  Positive charged surface: 418.606  Negative charged surface: 279.03  Volume: 383.375
  Hydrophobic surface: 549.92  Hydrophilic surface: 147.716
 
 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.