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IBS-ZINC04294654

 MMsINC code: MMs01882926
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/h2-9,11,16H,10H2,1H3,(H,19,24)(H,20,21,22)/t16-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.9355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.434 g/mol  logS: -4.52779  SlogP: 3.3068  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118054  Sterimol/B1: 2.38446  Sterimol/B2: 3.45245  Sterimol/B3: 4.59966
  Sterimol/B4: 9.10331  Sterimol/L: 16.0034 
 
 Surface and Volume Properties
  Accessible surface: 574.755  Positive charged surface: 334.024  Negative charged surface: 240.731  Volume: 326
  Hydrophobic surface: 433.356  Hydrophilic surface: 141.399
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.