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OTAVA-ZINC01913465

 MMsINC code: MMs02566259
Type: Neutral
Formula: C17H21N3O4S
SMILES:   S(CC(=O)NC=1N(CCCOC)C(=O)NC(=O)C=1)c1ccc(cc1)C
InChI:   InChI=1/C17H21N3O4S/c1-12-4-6-13(7-5-12)25-11-16(22)18-14-10-15(21)19-17(23)20(14)8-3-9-24-2/h4-7,10H,3,8-9,11H2,1-2H3,(H,18,22)(H,19,21,23)

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Potential Energy
Epot(MMFF94)=42.7221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.438 g/mol  logS: -4.46846  SlogP: 1.63302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0493029  Sterimol/B1: 2.71558  Sterimol/B2: 4.3885  Sterimol/B3: 6.0824
  Sterimol/B4: 7.55692  Sterimol/L: 16.8582 
 
 Surface and Volume Properties
  Accessible surface: 643.952  Positive charged surface: 408.342  Negative charged surface: 235.61  Volume: 336.125
  Hydrophobic surface: 442.268  Hydrophilic surface: 201.684
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.