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ENAMINE-ZINC03322792

 MMsINC code: MMs01371149
Type: Neutral
Formula: C20H21N3O5S2
SMILES:   s1cccc1-c1csc(NC(=O)CN2C(=O)C3(NC2=O)CCCC3)c1C(OCC)=O
InChI:   InChI=1/C20H21N3O5S2/c1-2-28-17(25)15-12(13-6-5-9-29-13)11-30-16(15)21-14(24)10-23-18(26)20(22-19(23)27)7-3-4-8-20/h5-6,9,11H,2-4,7-8,10H2,1H3,(H,21,24)(H,22,27)

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Potential Energy
Epot(MMFF94)=64.3843 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.536 g/mol  logS: -5.70972  SlogP: 3.4564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0593345  Sterimol/B1: 2.43584  Sterimol/B2: 2.61547  Sterimol/B3: 6.2196
  Sterimol/B4: 8.89893  Sterimol/L: 19.6098 
 
 Surface and Volume Properties
  Accessible surface: 708.206  Positive charged surface: 408.257  Negative charged surface: 299.949  Volume: 388.25
  Hydrophobic surface: 535.393  Hydrophilic surface: 172.813
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.