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NIH-ZINC00351010

 MMsINC code: MMs02521273
Type: Neutral
Formula: C17H18N2O3S
SMILES:   S1(=O)(=O)N=C(Oc2cc(N(CC)CC)ccc2)c2c1cccc2
InChI:   InChI=1/C17H18N2O3S/c1-3-19(4-2)13-8-7-9-14(12-13)22-17-15-10-5-6-11-16(15)23(20,21)18-17/h5-12H,3-4H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.3018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.408 g/mol  logS: -4.57699  SlogP: 3.0607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0873205  Sterimol/B1: 3.33957  Sterimol/B2: 3.65653  Sterimol/B3: 5.07617
  Sterimol/B4: 6.42954  Sterimol/L: 16.224 
 
 Surface and Volume Properties
  Accessible surface: 572.878  Positive charged surface: 319.762  Negative charged surface: 253.116  Volume: 305.625
  Hydrophobic surface: 416.323  Hydrophilic surface: 156.555
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.