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OTAVA-ZINC05414389

 MMsINC code: MMs02596981
Type: Neutral
Formula: C21H23N3O4S
SMILES:   s1c2N=CN(C(C(OCCCC)=O)C)C(=O)c2c(C)c1C(=O)Nc1ccccc1
InChI:   InChI=1/C21H23N3O4S/c1-4-5-11-28-21(27)14(3)24-12-22-19-16(20(24)26)13(2)17(29-19)18(25)23-15-9-7-6-8-10-15/h6-10,12,14H,4-5,11H2,1-3H3,(H,23,25)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=76.6922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.498 g/mol  logS: -6.00971  SlogP: 4.15622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0401369  Sterimol/B1: 2.86087  Sterimol/B2: 2.90078  Sterimol/B3: 5.16699
  Sterimol/B4: 6.10706  Sterimol/L: 23.614 
 
 Surface and Volume Properties
  Accessible surface: 703.996  Positive charged surface: 428.699  Negative charged surface: 275.297  Volume: 384.5
  Hydrophobic surface: 548.817  Hydrophilic surface: 155.179
 
 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.