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PUBCHEM-ZINC06138944

 MMsINC code: MMs03561170
Type: Neutral
Formula: C20H23N3O4S
SMILES:   S(C(CCC)C(=O)NCc1ccccc1)CC(=O)Nc1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C20H23N3O4S/c1-2-8-18(20(25)21-13-15-9-4-3-5-10-15)28-14-19(24)22-16-11-6-7-12-17(16)23(26)27/h3-7,9-12,18H,2,8,13-14H2,1H3,(H,21,25)(H,22,24)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.487 g/mol  logS: -6.35375  SlogP: 4.018  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0341712  Sterimol/B1: 2.28762  Sterimol/B2: 3.12376  Sterimol/B3: 3.87147
  Sterimol/B4: 11.1511  Sterimol/L: 19.6893 
 
 Surface and Volume Properties
  Accessible surface: 708.027  Positive charged surface: 403.245  Negative charged surface: 304.782  Volume: 376.125
  Hydrophobic surface: 524.107  Hydrophilic surface: 183.92
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.