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PUBCHEM-ZINC06089556

 MMsINC code: MMs03535445
Type: Neutral
Formula: C24H29N3O5S
SMILES:   s1c2c(CCCC2)c(C(OCC)=O)c1NC(=O)c1cc([N+](=O)[O-])ccc1NC1CCCC
C1
InChI:   InChI=1/C24H29N3O5S/c1-2-32-24(29)21-17-10-6-7-11-20(17)33-23(21)26-22(28)18-14-16(27(30)31)12-13-19(18)25-15-8-4-3-5-9-15/h12-15,25H,2-11H2,1H3,(H,26,28)

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Potential Energy
Epot(MMFF94)=115.925 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 471.578 g/mol  logS: -7.17546  SlogP: 5.70864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0368812  Sterimol/B1: 2.17247  Sterimol/B2: 4.03727  Sterimol/B3: 4.87065
  Sterimol/B4: 10.3429  Sterimol/L: 17.94 
 
 Surface and Volume Properties
  Accessible surface: 757.399  Positive charged surface: 483.827  Negative charged surface: 273.572  Volume: 434.125
  Hydrophobic surface: 600.623  Hydrophilic surface: 156.776
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.