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PUBCHEM-ZINC03020381

 MMsINC code: MMs02981053
Type: Neutral
Formula: C25H24ClN3O5S
SMILES:   Clc1ccccc1S(=O)(=O)c1ccc(cc1[N+](=O)[O-])C(=O)N1CCN(CC1C)c1c
c(ccc1)C
InChI:   InChI=1/C25H24ClN3O5S/c1-17-6-5-7-20(14-17)27-12-13-28(18(2)16-27)25(30)19-10-11-24(22(15-19)29(31)32)35(33,34)23-9-4-3-8-21(23)26/h3-11,14-15,18H,12-13,16H2,1-2H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=234.744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 514.002 g/mol  logS: -7.58581  SlogP: 4.74032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0867413  Sterimol/B1: 2.25818  Sterimol/B2: 3.74708  Sterimol/B3: 4.85854
  Sterimol/B4: 9.89583  Sterimol/L: 17.8269 
 
 Surface and Volume Properties
  Accessible surface: 722.864  Positive charged surface: 373.282  Negative charged surface: 349.581  Volume: 443.5
  Hydrophobic surface: 573.865  Hydrophilic surface: 148.999
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.