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IFLAB-ZINC05255502

 MMsINC code: MMs02085412
Type: Neutral
Formula: C23H19N3O3S
SMILES:   s1c2c(CCN(C2)C(OC)=O)c(C#N)c1NC(=O)c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C23H19N3O3S/c1-29-23(28)26-12-11-18-19(13-24)22(30-20(18)14-26)25-21(27)17-9-7-16(8-10-17)15-5-3-2-4-6-15/h2-10H,11-12,14H2,1H3,(H,25,27)

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Potential Energy
Epot(MMFF94)=96.9445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.489 g/mol  logS: -6.55094  SlogP: 4.92995  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0158557  Sterimol/B1: 2.42616  Sterimol/B2: 2.5553  Sterimol/B3: 4.76454
  Sterimol/B4: 7.82853  Sterimol/L: 22.6819 
 
 Surface and Volume Properties
  Accessible surface: 688.854  Positive charged surface: 400.057  Negative charged surface: 277.82  Volume: 384.5
  Hydrophobic surface: 547.139  Hydrophilic surface: 141.715
 
 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.