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PUBCHEM-ZINC06419508

 MMsINC code: MMs03720801
Type: Neutral
Formula: C15H22N4O4S
SMILES:   S1CC(=O)N(CCCCC(NC(=O)C)C(OC)=O)C1c1[nH]ccn1
InChI:   InChI=1/C15H22N4O4S/c1-10(20)18-11(15(22)23-2)5-3-4-8-19-12(21)9-24-14(19)13-16-6-7-17-13/h6-7,11,14H,3-5,8-9H2,1-2H3,(H,16,17)(H,18,20)/t11-,14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.7126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.431 g/mol  logS: -2.07592  SlogP: 0.9272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0570036  Sterimol/B1: 1.969  Sterimol/B2: 3.0085  Sterimol/B3: 3.63815
  Sterimol/B4: 8.72043  Sterimol/L: 15.8674 
 
 Surface and Volume Properties
  Accessible surface: 613.587  Positive charged surface: 439.797  Negative charged surface: 173.79  Volume: 324.5
  Hydrophobic surface: 420.461  Hydrophilic surface: 193.126
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.