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PUBCHEM-ZINC03834145

 MMsINC code: MMs03077541
Type: Neutral
Formula: C21H21N3O4S
SMILES:   S(=O)(=O)(NC(Cc1cc(ccc1)C(N)=N)C(OC)=O)c1cc2c(cc1)cccc2
InChI:   InChI=1/C21H21N3O4S/c1-28-21(25)19(12-14-5-4-8-17(11-14)20(22)23)24-29(26,27)18-10-9-15-6-2-3-7-16(15)13-18/h2-11,13,19,24H,12H2,1H3,(H3,22,23)/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=69.8214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.482 g/mol  logS: -5.79116  SlogP: 2.18644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163067  Sterimol/B1: 2.18684  Sterimol/B2: 3.81879  Sterimol/B3: 5.93859
  Sterimol/B4: 7.24329  Sterimol/L: 17.1779 
 
 Surface and Volume Properties
  Accessible surface: 636.68  Positive charged surface: 372.115  Negative charged surface: 259.618  Volume: 375.5
  Hydrophobic surface: 439.62  Hydrophilic surface: 197.06
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs03077542
PUBCHEM-ZINC03834145