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NCID-ZINC01686657

 MMsINC code: MMs02319520
Type: Neutral
Formula: C17H19NO3S
SMILES:   S(=O)(=O)(N1CCCC(O)c2c1cccc2)c1ccc(cc1)C
InChI:   InChI=1/C17H19NO3S/c1-13-8-10-14(11-9-13)22(20,21)18-12-4-7-17(19)15-5-2-3-6-16(15)18/h2-3,5-6,8-11,17,19H,4,7,12H2,1H3/t17-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.5656 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.409 g/mol  logS: -3.91962  SlogP: 3.11302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0921059  Sterimol/B1: 2.91978  Sterimol/B2: 4.64552  Sterimol/B3: 4.90405
  Sterimol/B4: 5.30241  Sterimol/L: 14.0887 
 
 Surface and Volume Properties
  Accessible surface: 516.412  Positive charged surface: 309.285  Negative charged surface: 207.128  Volume: 296
  Hydrophobic surface: 440.421  Hydrophilic surface: 75.991
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.