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CHEMBRIDGE-ZINC01179987

 MMsINC code: MMs00681844
Type: Neutral
Formula: C24H20N4O4S
SMILES:   S1\C(=C\c2cc([N+](=O)[O-])c(O)cc2)\C(=O)N=C1N1CCN(CC1)c1c2c(
ccc1)cccc2
InChI:   InChI=1/C24H20N4O4S/c29-21-9-8-16(14-20(21)28(31)32)15-22-23(30)25-24(33-22)27-12-10-26(11-13-27)19-7-3-5-17-4-1-2-6-18(17)19/h1-9,14-15,29H,10-13H2/b22-15-

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Potential Energy
Epot(MMFF94)=204.893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.514 g/mol  logS: -7.25619  SlogP: 4.2461  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0671201  Sterimol/B1: 3.28823  Sterimol/B2: 4.2207  Sterimol/B3: 6.15523
  Sterimol/B4: 7.51504  Sterimol/L: 19.8 
 
 Surface and Volume Properties
  Accessible surface: 708.744  Positive charged surface: 389.339  Negative charged surface: 309.748  Volume: 407.125
  Hydrophobic surface: 488.752  Hydrophilic surface: 219.992
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.