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OTAVA-ZINC02889410

 MMsINC code: MMs02581319
Type: Neutral
Formula: C17H18N2O5S
SMILES:   S(=O)(=O)(NC(CC(C)C)C(O)=O)c1c2c3c(ccc2)C(=O)Nc3cc1
InChI:   InChI=1/C17H18N2O5S/c1-9(2)8-13(17(21)22)19-25(23,24)14-7-6-12-15-10(14)4-3-5-11(15)16(20)18-12/h3-7,9,13,19H,8H2,1-2H3,(H,18,20)(H,21,22)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=58.8229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.406 g/mol  logS: -4.98049  SlogP: 2.1831  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126754  Sterimol/B1: 3.47424  Sterimol/B2: 4.74008  Sterimol/B3: 4.92611
  Sterimol/B4: 6.43731  Sterimol/L: 15.6641 
 
 Surface and Volume Properties
  Accessible surface: 543.993  Positive charged surface: 314.702  Negative charged surface: 224.415  Volume: 313.75
  Hydrophobic surface: 293.741  Hydrophilic surface: 250.252
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs02581320
OTAVA-ZINC02889410