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ENAMINE-ZINC06044191

 MMsINC code: MMs01650104
Type: Neutral
Formula: C24H21N3O2S
SMILES:   s1c2cc(C)c(cc2nc1\C=C\c1cc([N+](=O)[O-])c(N(C)c2ccccc2)cc1)C
InChI:   InChI=1/C24H21N3O2S/c1-16-13-20-23(14-17(16)2)30-24(25-20)12-10-18-9-11-21(22(15-18)27(28)29)26(3)19-7-5-4-6-8-19/h4-15H,1-3H3/b12-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.74 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.517 g/mol  logS: -7.63843  SlogP: 6.75964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0465542  Sterimol/B1: 3.63937  Sterimol/B2: 4.13873  Sterimol/B3: 5.26987
  Sterimol/B4: 6.16314  Sterimol/L: 21.5013 
 
 Surface and Volume Properties
  Accessible surface: 696.701  Positive charged surface: 363.999  Negative charged surface: 332.702  Volume: 393
  Hydrophobic surface: 610.177  Hydrophilic surface: 86.524
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1
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Ions/Tautomers related molecules: no related molecules available.