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PUBCHEM-ZINC06691912

 MMsINC code: MMs03839471
Type: Neutral
Formula: C16H29N3O3S
SMILES:   S1CC2NC(=O)NC2C1CCCCC(=O)NCCCCCCO
InChI:   InChI=1/C16H29N3O3S/c20-10-6-2-1-5-9-17-14(21)8-4-3-7-13-15-12(11-23-13)18-16(22)19-15/h12-13,15,20H,1-11H2,(H,17,21)(H2,18,19,22)/t12-,13-,15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.7045 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.492 g/mol  logS: -2.15823  SlogP: 1.3811  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0182142  Sterimol/B1: 2.40973  Sterimol/B2: 2.44063  Sterimol/B3: 4.21802
  Sterimol/B4: 6.17643  Sterimol/L: 23.0327 
 
 Surface and Volume Properties
  Accessible surface: 662.482  Positive charged surface: 515.99  Negative charged surface: 146.492  Volume: 339
  Hydrophobic surface: 422.925  Hydrophilic surface: 239.557
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.