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IBS-ZINC06719541

 MMsINC code: MMs01966664
Type: Neutral
Formula: C18H17N5OS2
SMILES:   s1cccc1C1n2nc(SC)nc2NC(C)=C1C(=O)Nc1ccccc1
InChI:   InChI=1/C18H17N5OS2/c1-11-14(16(24)20-12-7-4-3-5-8-12)15(13-9-6-10-26-13)23-17(19-11)21-18(22-23)25-2/h3-10,15H,1-2H3,(H,20,24)(H,19,21,22)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=65.7487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.5 g/mol  logS: -6.20689  SlogP: 4.0846  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0895022  Sterimol/B1: 2.39222  Sterimol/B2: 3.76128  Sterimol/B3: 4.50064
  Sterimol/B4: 9.12408  Sterimol/L: 18.4486 
 
 Surface and Volume Properties
  Accessible surface: 622.771  Positive charged surface: 316.936  Negative charged surface: 305.835  Volume: 343.625
  Hydrophobic surface: 482.588  Hydrophilic surface: 140.183
 
 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.