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CHEMBRIDGE-ZINC01754570

 MMsINC code: MMs00695574
Type: Neutral
Formula: C22H21N3O5S2
SMILES:   S1\C(=C/c2ccc(cc2)CC)\C(=O)N(CCCC(=O)Nc2cc([N+](=O)[O-])ccc2
O)C1=S
InChI:   InChI=1/C22H21N3O5S2/c1-2-14-5-7-15(8-6-14)12-19-21(28)24(22(31)32-19)11-3-4-20(27)23-17-13-16(25(29)30)9-10-18(17)26/h5-10,12-13,26H,2-4,11H2,1H3,(H,23,27)/b19-12-

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Potential Energy
Epot(MMFF94)=108.886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 471.558 g/mol  logS: -7.73549  SlogP: 4.48287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0365842  Sterimol/B1: 4.08841  Sterimol/B2: 5.44186  Sterimol/B3: 5.49115
  Sterimol/B4: 5.70894  Sterimol/L: 23.1223 
 
 Surface and Volume Properties
  Accessible surface: 754.672  Positive charged surface: 384.877  Negative charged surface: 369.795  Volume: 414.875
  Hydrophobic surface: 435.795  Hydrophilic surface: 318.877
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.