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PUBCHEM-ZINC04606828

 MMsINC code: MMs03140874
Type: Neutral
Formula: C18H29N3O2S
SMILES:   s1c(cnc1NC(=O)CN(CC1CC1)C(=O)C(CCCC)CC)C
InChI:   InChI=1/C18H29N3O2S/c1-4-6-7-15(5-2)17(23)21(11-14-8-9-14)12-16(22)20-18-19-10-13(3)24-18/h10,14-15H,4-9,11-12H2,1-3H3,(H,19,20,22)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=76.8513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.515 g/mol  logS: -4.5388  SlogP: 3.84502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107413  Sterimol/B1: 2.20402  Sterimol/B2: 3.44572  Sterimol/B3: 3.78225
  Sterimol/B4: 12.6397  Sterimol/L: 15.1181 
 
 Surface and Volume Properties
  Accessible surface: 659.504  Positive charged surface: 448.023  Negative charged surface: 211.481  Volume: 359.625
  Hydrophobic surface: 498.959  Hydrophilic surface: 160.545
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.