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IFLAB-ZINC04315860

 MMsINC code: MMs02039796
Type: Neutral
Formula: C20H17N5O2S
SMILES:   S(CCNC(=O)C(=O)Nc1ccccc1C#N)c1[nH]cc(n1)-c1ccccc1
InChI:   InChI=1/C20H17N5O2S/c21-12-15-8-4-5-9-16(15)24-19(27)18(26)22-10-11-28-20-23-13-17(25-20)14-6-2-1-3-7-14/h1-9,13H,10-11H2,(H,22,26)(H,23,25)(H,24,27)

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Potential Energy
Epot(MMFF94)=90.209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.455 g/mol  logS: -6.52735  SlogP: 2.79538  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00778775  Sterimol/B1: 2.48867  Sterimol/B2: 3.00945  Sterimol/B3: 3.06574
  Sterimol/B4: 8.69632  Sterimol/L: 20.7089 
 
 Surface and Volume Properties
  Accessible surface: 691.231  Positive charged surface: 373.353  Negative charged surface: 317.878  Volume: 361.75
  Hydrophobic surface: 428.654  Hydrophilic surface: 262.577
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.