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CHEMBRIDGE-ZINC01165866

 MMsINC code: MMs00677836
Type: Neutral
Formula: C21H23N3O5S
SMILES:   s1c2c(CCCC2)c(C(=O)NCC2OCCC2)c1NC(=O)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C21H23N3O5S/c25-19(13-5-3-6-14(11-13)24(27)28)23-21-18(16-8-1-2-9-17(16)30-21)20(26)22-12-15-7-4-10-29-15/h3,5-6,11,15H,1-2,4,7-10,12H2,(H,22,26)(H,23,25)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=100.786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.497 g/mol  logS: -6.04007  SlogP: 3.69614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0572003  Sterimol/B1: 3.39549  Sterimol/B2: 4.48291  Sterimol/B3: 4.7462
  Sterimol/B4: 9.41151  Sterimol/L: 17.3521 
 
 Surface and Volume Properties
  Accessible surface: 698.525  Positive charged surface: 426.195  Negative charged surface: 272.33  Volume: 382.625
  Hydrophobic surface: 541.143  Hydrophilic surface: 157.382
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.