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PUBCHEM-ZINC00963916

 MMsINC code: MMs02745562
Type: Neutral
Formula: C29H35ClN4O5S
SMILES:   Clc1ccccc1Cn1cccc1CN(C(=O)CN(S(=O)(=O)c1ccc([N+](=O)[O-])cc1
)C(C)C)C1CCCCC1
InChI:   InChI=1/C29H35ClN4O5S/c1-22(2)33(40(38,39)27-16-14-25(15-17-27)34(36)37)21-29(35)32(24-10-4-3-5-11-24)20-26-12-8-18-31(26)19-23-9-6-7-13-28(23)30/h6-9,12-18,22,24H,3-5,10-11,19-21H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 587.141 g/mol  logS: -7.04105  SlogP: 6.3914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133006  Sterimol/B1: 2.5626  Sterimol/B2: 5.24297  Sterimol/B3: 6.9274
  Sterimol/B4: 7.22108  Sterimol/L: 20.5698 
 
 Surface and Volume Properties
  Accessible surface: 810.481  Positive charged surface: 416.484  Negative charged surface: 393.997  Volume: 536.375
  Hydrophobic surface: 623.367  Hydrophilic surface: 187.114
 
 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: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.