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PUBCHEM-ZINC04607371

 MMsINC code: MMs03140920
Type: Neutral
Formula: C16H25N3O2S
SMILES:   s1c(cnc1NC(=O)CN(C(=O)C1CCC1)CCCCC)C
InChI:   InChI=1/C16H25N3O2S/c1-3-4-5-9-19(15(21)13-7-6-8-13)11-14(20)18-16-17-10-12(2)22-16/h10,13H,3-9,11H2,1-2H3,(H,17,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.7102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.461 g/mol  logS: -3.82181  SlogP: 3.20892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0665328  Sterimol/B1: 2.46362  Sterimol/B2: 3.11306  Sterimol/B3: 4.07282
  Sterimol/B4: 8.89097  Sterimol/L: 18.1007 
 
 Surface and Volume Properties
  Accessible surface: 617.432  Positive charged surface: 334.639  Negative charged surface: 140.135  Volume: 321
  Hydrophobic surface: 520.995  Hydrophilic surface: 96.437
 
 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.