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ENAMINE-ZINC06549581

 MMsINC code: MMs01670686
Type: Neutral
Formula: C21H23N3O4S
SMILES:   S1\C(=C\c2ccccc2)\C(=O)N(CCNC(=O)c2[nH]c(C)c(C(O)C)c2C)C1=O
InChI:   InChI=1/C21H23N3O4S/c1-12-17(14(3)25)13(2)23-18(12)19(26)22-9-10-24-20(27)16(29-21(24)28)11-15-7-5-4-6-8-15/h4-8,11,14,23,25H,9-10H2,1-3H3,(H,22,26)/b16-11-/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=77.293 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.498 g/mol  logS: -4.09337  SlogP: 3.24664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0328217  Sterimol/B1: 2.20283  Sterimol/B2: 3.13813  Sterimol/B3: 4.53345
  Sterimol/B4: 6.62238  Sterimol/L: 22.1195 
 
 Surface and Volume Properties
  Accessible surface: 692.687  Positive charged surface: 387.013  Negative charged surface: 305.674  Volume: 382.75
  Hydrophobic surface: 456.999  Hydrophilic surface: 235.688
 
 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: no related molecules available.