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IBS-ZINC06728629

 MMsINC code: MMs01967289
Type: Neutral
Formula: C20H25N3O3S
SMILES:   S(=O)(=O)(N1CCCC1C(=O)N1CCN(CC1)C)c1cc2c(cc1)cccc2
InChI:   InChI=1/C20H25N3O3S/c1-21-11-13-22(14-12-21)20(24)19-7-4-10-23(19)27(25,26)18-9-8-16-5-2-3-6-17(16)15-18/h2-3,5-6,8-9,15,19H,4,7,10-14H2,1H3/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=105.687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.504 g/mol  logS: -3.84201  SlogP: 1.7669  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0861962  Sterimol/B1: 3.17205  Sterimol/B2: 3.19552  Sterimol/B3: 4.85249
  Sterimol/B4: 7.56823  Sterimol/L: 17.8604 
 
 Surface and Volume Properties
  Accessible surface: 621.661  Positive charged surface: 425.145  Negative charged surface: 185.127  Volume: 360.375
  Hydrophobic surface: 558.735  Hydrophilic surface: 62.926
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01967290
IBS-ZINC06728629