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IFLAB-ZINC04504385

 MMsINC code: MMs02056175
Type: Neutral
Formula: C13H17NO3S
SMILES:   S1(=O)(=O)CC(NC(=O)c2cc(cc(c2)C)C)CC1
InChI:   InChI=1/C13H17NO3S/c1-9-5-10(2)7-11(6-9)13(15)14-12-3-4-18(16,17)8-12/h5-7,12H,3-4,8H2,1-2H3,(H,14,15)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.9481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.349 g/mol  logS: -2.94063  SlogP: 1.22034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0548871  Sterimol/B1: 1.98942  Sterimol/B2: 3.48097  Sterimol/B3: 3.72216
  Sterimol/B4: 7.09577  Sterimol/L: 14.5367 
 
 Surface and Volume Properties
  Accessible surface: 495.433  Positive charged surface: 282.017  Negative charged surface: 213.416  Volume: 248.625
  Hydrophobic surface: 384.112  Hydrophilic surface: 111.321
 
 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.