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PUBCHEM-ZINC00326857

 MMsINC code: MMs02655283
Type: Neutral
Formula: C14H21N3O3S
SMILES:   s1ccnc1NC(=O)CN(CC1OCCC1)C(=O)C(C)C
InChI:   InChI=1/C14H21N3O3S/c1-10(2)13(19)17(8-11-4-3-6-20-11)9-12(18)16-14-15-5-7-21-14/h5,7,10-11H,3-4,6,8-9H2,1-2H3,(H,15,16,18)/t11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.9355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.406 g/mol  logS: -2.23084  SlogP: 1.7452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130121  Sterimol/B1: 2.13125  Sterimol/B2: 3.07695  Sterimol/B3: 4.99062
  Sterimol/B4: 7.55501  Sterimol/L: 15.522 
 
 Surface and Volume Properties
  Accessible surface: 559.758  Positive charged surface: 393.179  Negative charged surface: 166.579  Volume: 292
  Hydrophobic surface: 432.466  Hydrophilic surface: 127.292
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.