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CHEMDIV-ZINC02960069

 MMsINC code: MMs00898601
Type: Neutral
Formula: C16H17N3O4S
SMILES:   S1(=O)(=O)NC(=Nc2c1cccc2)CCCC(=O)NCc1occc1
InChI:   InChI=1/C16H17N3O4S/c20-16(17-11-12-5-4-10-23-12)9-3-8-15-18-13-6-1-2-7-14(13)24(21,22)19-15/h1-2,4-7,10H,3,8-9,11H2,(H,17,20)(H,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-0.530492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.395 g/mol  logS: -3.74084  SlogP: 2.3546  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.022895  Sterimol/B1: 2.5567  Sterimol/B2: 3.25  Sterimol/B3: 3.68354
  Sterimol/B4: 6.9597  Sterimol/L: 19.1318 
 
 Surface and Volume Properties
  Accessible surface: 605.008  Positive charged surface: 333.339  Negative charged surface: 271.669  Volume: 304.75
  Hydrophobic surface: 434.212  Hydrophilic surface: 170.796
 
 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.