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IBS-ZINC02241694

 MMsINC code: MMs01813537
Type: Neutral
Formula: C18H17N5OS
SMILES:   s1cccc1C1n2ncnc2NC(=C)C1C(=O)NCc1ccccc1
InChI:   InChI=1/C18H17N5OS/c1-12-15(17(24)19-10-13-6-3-2-4-7-13)16(14-8-5-9-25-14)23-18(22-12)20-11-21-23/h2-9,11,15-16H,1,10H2,(H,19,24)(H,20,21,22)/t15-,16+/m1/s1

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Potential Energy
Epot(MMFF94)=64.3756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.434 g/mol  logS: -4.25773  SlogP: 3.1627  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.122488  Sterimol/B1: 2.47825  Sterimol/B2: 3.83848  Sterimol/B3: 6.11234
  Sterimol/B4: 6.47966  Sterimol/L: 16.0047 
 
 Surface and Volume Properties
  Accessible surface: 588.637  Positive charged surface: 349.937  Negative charged surface: 238.701  Volume: 325.625
  Hydrophobic surface: 432.082  Hydrophilic surface: 156.555
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.