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ENAMINE-ZINC02627389

 MMsINC code: MMs01259766
Type: Neutral
Formula: C21H25N3O4S2
SMILES:   s1c2c(CCCC2)c(C(=O)N)c1NC(=O)C1N(S(=O)(=O)CC)Cc2c(C1)cccc2
InChI:   InChI=1/C21H25N3O4S2/c1-2-30(27,28)24-12-14-8-4-3-7-13(14)11-16(24)20(26)23-21-18(19(22)25)15-9-5-6-10-17(15)29-21/h3-4,7-8,16H,2,5-6,9-12H2,1H3,(H2,22,25)(H,23,26)/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=92.3491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.58 g/mol  logS: -5.05593  SlogP: 2.70721  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0791418  Sterimol/B1: 2.07372  Sterimol/B2: 4.16683  Sterimol/B3: 4.25574
  Sterimol/B4: 9.92556  Sterimol/L: 18.5337 
 
 Surface and Volume Properties
  Accessible surface: 666.729  Positive charged surface: 431.651  Negative charged surface: 235.078  Volume: 394.875
  Hydrophobic surface: 488.614  Hydrophilic surface: 178.115
 
 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.