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PUBCHEM-ZINC00325560

 MMsINC code: MMs02654745
Type: Neutral
Formula: C17H27N3O2S
SMILES:   s1c(cnc1NC(=O)CN(C(C)C)C(=O)CCC1CCCC1)C
InChI:   InChI=1/C17H27N3O2S/c1-12(2)20(16(22)9-8-14-6-4-5-7-14)11-15(21)19-17-18-10-13(3)23-17/h10,12,14H,4-9,11H2,1-3H3,(H,18,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.4627 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.488 g/mol  logS: -4.77592  SlogP: 3.59742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.055935  Sterimol/B1: 2.45334  Sterimol/B2: 3.7277  Sterimol/B3: 4.07139
  Sterimol/B4: 8.01564  Sterimol/L: 19.0694 
 
 Surface and Volume Properties
  Accessible surface: 630.413  Positive charged surface: 448.361  Negative charged surface: 182.052  Volume: 335.875
  Hydrophobic surface: 515.976  Hydrophilic surface: 114.437
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.