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ENAMINE-ZINC03187283

 MMsINC code: MMs01299807
Type: Neutral
Formula: C18H21N3O4S2
SMILES:   s1c2c(CCCC2)c(C(=O)N)c1NC(=O)c1cc(S(=O)(=O)N(C)C)ccc1
InChI:   InChI=1/C18H21N3O4S2/c1-21(2)27(24,25)12-7-5-6-11(10-12)17(23)20-18-15(16(19)22)13-8-3-4-9-14(13)26-18/h5-7,10H,3-4,8-9H2,1-2H3,(H2,19,22)(H,20,23)

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Potential Energy
Epot(MMFF94)=63.6855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.515 g/mol  logS: -4.57437  SlogP: 2.22834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0378747  Sterimol/B1: 2.38833  Sterimol/B2: 2.54262  Sterimol/B3: 4.54823
  Sterimol/B4: 7.44546  Sterimol/L: 18.6541 
 
 Surface and Volume Properties
  Accessible surface: 642.614  Positive charged surface: 417.06  Negative charged surface: 225.554  Volume: 354.5
  Hydrophobic surface: 463.621  Hydrophilic surface: 178.993
 
 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.