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ENAMINE-ZINC06047296

 MMsINC code: MMs01650515
Type: Ionized
Formula: C19H20N3O6S-
SMILES:   S(=O)([O-])(=[NH])c1cc(NC(=O)COC(=O)CNC(=O)c2cc(cc(c2)C)C)cc
c1
InChI:   InChI=1/C19H21N3O6S/c1-12-6-13(2)8-14(7-12)19(25)21-10-18(24)28-11-17(23)22-15-4-3-5-16(9-15)29(20,26)27/h3-9H,10-11H2,1-2H3,(H4,20,21,22,23,25,26,27)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.1212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.45 g/mol  logS: -5.13445  SlogP: 1.18674  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0114733  Sterimol/B1: 2.03402  Sterimol/B2: 2.25027  Sterimol/B3: 4.07979
  Sterimol/B4: 7.34847  Sterimol/L: 23.0961 
 
 Surface and Volume Properties
  Accessible surface: 717.166  Positive charged surface: 381.491  Negative charged surface: 335.675  Volume: 370.375
  Hydrophobic surface: 471.243  Hydrophilic surface: 245.923
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 3  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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Parent related molecule:


MMs01650514
ENAMINE-ZINC06047296