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ANALYTICONDISCOVERY-ZINC03841713

 MMsINC code: MMs00028447
Type: Tautomer
Formula: C14H18N2O3S
SMILES:   S=C(NC1C2OCC(OC)C2OC1)Nc1ccccc1
InChI:   InChI=1/C14H18N2O3S/c1-17-11-8-19-12-10(7-18-13(11)12)16-14(20)15-9-5-3-2-4-6-9/h2-6,10-13H,7-8H2,1H3,(H2,15,16,20)/t10-,11+,12+,13+/m0/s1

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Potential Energy
Epot(MMFF94)=129.367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.375 g/mol  logS: -3.37043  SlogP: 1.1542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.036656  Sterimol/B1: 3.08149  Sterimol/B2: 3.14449  Sterimol/B3: 3.79521
  Sterimol/B4: 4.72185  Sterimol/L: 17.3083 
 
 Surface and Volume Properties
  Accessible surface: 527.23  Positive charged surface: 377.93  Negative charged surface: 149.301  Volume: 274.125
  Hydrophobic surface: 413.268  Hydrophilic surface: 113.962
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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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Parent related molecule:


MMs00028446
ANALYTICONDISCOVERY-ZINC03841713