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PUBCHEM-ZINC06439342

 MMsINC code: MMs03729887
Type: Neutral
Formula: C20H21N3O5S
SMILES:   s1c2c(CCN(C2)C)c(C(OCC)=O)c1NC(=O)\C=C\c1ccc([N+](=O)[O-])cc
1
InChI:   InChI=1/C20H21N3O5S/c1-3-28-20(25)18-15-10-11-22(2)12-16(15)29-19(18)21-17(24)9-6-13-4-7-14(8-5-13)23(26)27/h4-9H,3,10-12H2,1-2H3,(H,21,24)/b9-6+

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Potential Energy
Epot(MMFF94)=108.843 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.47 g/mol  logS: -5.53311  SlogP: 3.73917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0178144  Sterimol/B1: 2.11548  Sterimol/B2: 2.52313  Sterimol/B3: 4.7102
  Sterimol/B4: 10.1621  Sterimol/L: 21.0148 
 
 Surface and Volume Properties
  Accessible surface: 698.572  Positive charged surface: 408.637  Negative charged surface: 289.935  Volume: 373.875
  Hydrophobic surface: 515.356  Hydrophilic surface: 183.216
 
 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: 1
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Ions/Tautomers related molecules


MMs03729888
PUBCHEM-ZINC06439342