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PUBCHEM-ZINC02959841

 MMsINC code: MMs02967270
Type: Neutral
Formula: C17H24N4O2S
SMILES:   S=C1Nc2ncccc2C(=O)N1CC(=O)NCC(CCCC)CC
InChI:   InChI=1/C17H24N4O2S/c1-3-5-7-12(4-2)10-19-14(22)11-21-16(23)13-8-6-9-18-15(13)20-17(21)24/h6,8-9,12H,3-5,7,10-11H2,1-2H3,(H,19,22)(H,18,20,24)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.7584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.471 g/mol  logS: -5.08419  SlogP: 2.5668  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0626087  Sterimol/B1: 2.06442  Sterimol/B2: 3.63685  Sterimol/B3: 5.42862
  Sterimol/B4: 8.94064  Sterimol/L: 17.8183 
 
 Surface and Volume Properties
  Accessible surface: 635.485  Positive charged surface: 420.441  Negative charged surface: 215.044  Volume: 337.25
  Hydrophobic surface: 409.008  Hydrophilic surface: 226.477
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.