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PUBCHEM-ZINC01068424

 MMsINC code: MMs02763641
Type: Neutral
Formula: C25H20ClN5O5S
SMILES:   Clc1cc2c(nc(cc2C(=O)N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC
2)-c2ncccc2)cc1
InChI:   InChI=1/C25H20ClN5O5S/c26-17-4-9-22-20(15-17)21(16-24(28-22)23-3-1-2-10-27-23)25(32)29-11-13-30(14-12-29)37(35,36)19-7-5-18(6-8-19)31(33)34/h1-10,15-16H,11-14H2

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Potential Energy
Epot(MMFF94)=142.925 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 537.984 g/mol  logS: -6.50066  SlogP: 4.0051  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153305  Sterimol/B1: 3.52863  Sterimol/B2: 4.09048  Sterimol/B3: 6.6429
  Sterimol/B4: 10.5771  Sterimol/L: 19.1216 
 
 Surface and Volume Properties
  Accessible surface: 769.301  Positive charged surface: 375.821  Negative charged surface: 389.707  Volume: 451.75
  Hydrophobic surface: 578.328  Hydrophilic surface: 190.973
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.