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ENAMINE-ZINC01514844

 MMsINC code: MMs01242447
Type: Neutral
Formula: C21H27N3O4S2
SMILES:   s1c2c(CCC2)c(C(=O)N)c1NC(=O)c1ccc(S(=O)(=O)N(CCC)CCC)cc1
InChI:   InChI=1/C21H27N3O4S2/c1-3-12-24(13-4-2)30(27,28)15-10-8-14(9-11-15)20(26)23-21-18(19(22)25)16-6-5-7-17(16)29-21/h8-11H,3-7,12-13H2,1-2H3,(H2,22,25)(H,23,26)

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Potential Energy
Epot(MMFF94)=84.8702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 449.596 g/mol  logS: -5.11711  SlogP: 3.39864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0507818  Sterimol/B1: 2.14219  Sterimol/B2: 2.28921  Sterimol/B3: 5.89118
  Sterimol/B4: 7.85965  Sterimol/L: 20.9947 
 
 Surface and Volume Properties
  Accessible surface: 727.179  Positive charged surface: 457.156  Negative charged surface: 270.023  Volume: 409.25
  Hydrophobic surface: 502.463  Hydrophilic surface: 224.716
 
 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.