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PUBCHEM-ZINC04840114

 MMsINC code: MMs03178022
Type: Neutral
Formula: C17H18N2O5S2
SMILES:   s1ccc(C)c1CN(C(=O)c1ccc([N+](=O)[O-])cc1)C1CCS(=O)(=O)C1
InChI:   InChI=1/C17H18N2O5S2/c1-12-6-8-25-16(12)10-18(15-7-9-26(23,24)11-15)17(20)13-2-4-14(5-3-13)19(21)22/h2-6,8,15H,7,9-11H2,1H3/t15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=272.071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.472 g/mol  logS: -4.41207  SlogP: 3.06062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0951111  Sterimol/B1: 2.8345  Sterimol/B2: 3.63634  Sterimol/B3: 3.69215
  Sterimol/B4: 8.2733  Sterimol/L: 15.5606 
 
 Surface and Volume Properties
  Accessible surface: 550.845  Positive charged surface: 239.02  Negative charged surface: 311.825  Volume: 325.5
  Hydrophobic surface: 384.652  Hydrophilic surface: 166.193
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.