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PUBCHEM-ZINC06626977

 MMsINC code: MMs03828852
Type: Neutral
Formula: C14H21N3O3S
SMILES:   s1ccnc1NC(=O)CN(C(=O)COC)C1CCCCC1
InChI:   InChI=1/C14H21N3O3S/c1-20-10-13(19)17(11-5-3-2-4-6-11)9-12(18)16-14-15-7-8-21-14/h7-8,11H,2-6,9-10H2,1H3,(H,15,16,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.6497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.406 g/mol  logS: -2.7387  SlogP: 1.8893  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134327  Sterimol/B1: 2.24185  Sterimol/B2: 2.79536  Sterimol/B3: 4.52485
  Sterimol/B4: 9.41459  Sterimol/L: 14.8697 
 
 Surface and Volume Properties
  Accessible surface: 554.326  Positive charged surface: 414.48  Negative charged surface: 139.846  Volume: 289
  Hydrophobic surface: 462.505  Hydrophilic surface: 91.821
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.