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PUBCHEM-ZINC06416982

 MMsINC code: MMs03718039
Type: Neutral
Formula: C17H22N4O2S2
SMILES:   s1c2cc(N3CCOCC3)ccc2nc1NC(=S)NC(=O)C(C)(C)C
InChI:   InChI=1/C17H22N4O2S2/c1-17(2,3)14(22)19-15(24)20-16-18-12-5-4-11(10-13(12)25-16)21-6-8-23-9-7-21/h4-5,10H,6-9H2,1-3H3,(H2,18,19,20,22,24)

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Potential Energy
Epot(MMFF94)=172.313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.521 g/mol  logS: -5.16887  SlogP: 2.992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0208045  Sterimol/B1: 2.27543  Sterimol/B2: 3.31533  Sterimol/B3: 3.87252
  Sterimol/B4: 5.95872  Sterimol/L: 19.6769 
 
 Surface and Volume Properties
  Accessible surface: 627.044  Positive charged surface: 410.146  Negative charged surface: 216.899  Volume: 342.125
  Hydrophobic surface: 428.32  Hydrophilic surface: 198.724
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.