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PUBCHEM-ZINC06049724

 MMsINC code: MMs03514316
Type: Neutral
Formula: C17H21N3O4S2
SMILES:   s1cccc1\C=C/C(=O)NC(=S)N1CCNC(=O)C1CC(OC(C)C)=O
InChI:   InChI=1/C17H21N3O4S2/c1-11(2)24-15(22)10-13-16(23)18-7-8-20(13)17(25)19-14(21)6-5-12-4-3-9-26-12/h3-6,9,11,13H,7-8,10H2,1-2H3,(H,18,23)(H,19,21,25)/b6-5-/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=144.157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.504 g/mol  logS: -4.70386  SlogP: 1.3045  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.136334  Sterimol/B1: 2.42313  Sterimol/B2: 3.52919  Sterimol/B3: 4.65364
  Sterimol/B4: 9.9931  Sterimol/L: 13.8244 
 
 Surface and Volume Properties
  Accessible surface: 621.922  Positive charged surface: 371.284  Negative charged surface: 250.638  Volume: 347.75
  Hydrophobic surface: 443.985  Hydrophilic surface: 177.937
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.