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IFLAB-ZINC05255577

 MMsINC code: MMs02085453
Type: Neutral
Formula: C21H17N3O3S
SMILES:   s1c2c(CCN(C2)C(OC)=O)c(C#N)c1NC(=O)c1cc2c(cc1)cccc2
InChI:   InChI=1/C21H17N3O3S/c1-27-21(26)24-9-8-16-17(11-22)20(28-18(16)12-24)23-19(25)15-7-6-13-4-2-3-5-14(13)10-15/h2-7,10H,8-9,12H2,1H3,(H,23,25)

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Potential Energy
Epot(MMFF94)=77.4963 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.451 g/mol  logS: -6.00244  SlogP: 4.41615  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0196052  Sterimol/B1: 2.433  Sterimol/B2: 2.55357  Sterimol/B3: 4.64699
  Sterimol/B4: 8.288  Sterimol/L: 20.566 
 
 Surface and Volume Properties
  Accessible surface: 648.923  Positive charged surface: 389.573  Negative charged surface: 249.348  Volume: 354.75
  Hydrophobic surface: 507.973  Hydrophilic surface: 140.95
 
 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.