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CHEMDIV-ZINC03036995

 MMsINC code: MMs00906273
Type: Neutral
Formula: C14H18N2O3S
SMILES:   S1c2c(NC(=O)C1CC(=O)NCCCOC)cccc2
InChI:   InChI=1/C14H18N2O3S/c1-19-8-4-7-15-13(17)9-12-14(18)16-10-5-2-3-6-11(10)20-12/h2-3,5-6,12H,4,7-9H2,1H3,(H,15,17)(H,16,18)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.7514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.375 g/mol  logS: -3.15611  SlogP: 1.6422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0487905  Sterimol/B1: 2.83659  Sterimol/B2: 4.35703  Sterimol/B3: 4.36277
  Sterimol/B4: 6.11818  Sterimol/L: 16.5636 
 
 Surface and Volume Properties
  Accessible surface: 542.954  Positive charged surface: 370.756  Negative charged surface: 172.199  Volume: 273.375
  Hydrophobic surface: 399.491  Hydrophilic surface: 143.463
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.