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ENAMINE-ZINC03515251

 MMsINC code: MMs01485705
Type: Neutral
Formula: C14H17N3O6S
SMILES:   S(=O)(=O)(NC)c1cc(ccc1)C(OCC(=O)NC(=O)NCC=C)=O
InChI:   InChI=1/C14H17N3O6S/c1-3-7-16-14(20)17-12(18)9-23-13(19)10-5-4-6-11(8-10)24(21,22)15-2/h3-6,8,15H,1,7,9H2,2H3,(H2,16,17,18,20)

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Potential Energy
Epot(MMFF94)=12.8784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.371 g/mol  logS: -2.50192  SlogP: -0.2367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0231907  Sterimol/B1: 2.29198  Sterimol/B2: 2.40064  Sterimol/B3: 4.68553
  Sterimol/B4: 6.9641  Sterimol/L: 20.7083 
 
 Surface and Volume Properties
  Accessible surface: 625.517  Positive charged surface: 381.189  Negative charged surface: 244.328  Volume: 305.625
  Hydrophobic surface: 325.888  Hydrophilic surface: 299.629
 
 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: no related molecules available.