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ENAMINE-ZINC06047296

 MMsINC code: MMs01650514
Type: Neutral
Formula: C19H21N3O6S
SMILES:   S(=O)(=O)(N)c1cc(NC(=O)COC(=O)CNC(=O)c2cc(cc(c2)C)C)ccc1
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,(H,21,25)(H,22,23)(H2,20,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.6189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.458 g/mol  logS: -5.11006  SlogP: 0.86254  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0102546  Sterimol/B1: 1.98179  Sterimol/B2: 2.51359  Sterimol/B3: 4.05728
  Sterimol/B4: 7.51702  Sterimol/L: 23.2705 
 
 Surface and Volume Properties
  Accessible surface: 717.003  Positive charged surface: 414.192  Negative charged surface: 302.811  Volume: 367.75
  Hydrophobic surface: 449.404  Hydrophilic surface: 267.599
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs01650515
ENAMINE-ZINC06047296