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CHEMDIV-ZINC06746343

 MMsINC code: MMs01009292
Type: Neutral
Formula: C19H21N3O5S
SMILES:   S(=O)(=O)(N1CCN(CC1)c1cc(OC)ccc1)c1cc2OC(=O)N(c2cc1)C
InChI:   InChI=1/C19H21N3O5S/c1-20-17-7-6-16(13-18(17)27-19(20)23)28(24,25)22-10-8-21(9-11-22)14-4-3-5-15(12-14)26-2/h3-7,12-13H,8-11H2,1-2H3

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Potential Energy
Epot(MMFF94)=145.852 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.459 g/mol  logS: -3.8909  SlogP: 2.1547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139571  Sterimol/B1: 2.44101  Sterimol/B2: 3.06163  Sterimol/B3: 4.90775
  Sterimol/B4: 8.87733  Sterimol/L: 16.3346 
 
 Surface and Volume Properties
  Accessible surface: 623.626  Positive charged surface: 420.868  Negative charged surface: 202.758  Volume: 355.875
  Hydrophobic surface: 474.288  Hydrophilic surface: 149.338
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.