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ENAMINE-ZINC04894657

 MMsINC code: MMs01562616
Type: Tautomer
Formula: C17H21N3O3S2
SMILES:   S(CC(=O)NC1CCS(=O)(=O)C1)c1nccn1-c1ccc(cc1C)C
InChI:   InChI=1/C17H21N3O3S2/c1-12-3-4-15(13(2)9-12)20-7-6-18-17(20)24-10-16(21)19-14-5-8-25(22,23)11-14/h3-4,6-7,9,14H,5,8,10-11H2,1-2H3,(H,19,21)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=86.7038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.505 g/mol  logS: -4.59885  SlogP: 1.88454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0609178  Sterimol/B1: 2.23989  Sterimol/B2: 3.13219  Sterimol/B3: 4.89793
  Sterimol/B4: 9.25488  Sterimol/L: 17.9919 
 
 Surface and Volume Properties
  Accessible surface: 642.079  Positive charged surface: 395.948  Negative charged surface: 246.13  Volume: 338.875
  Hydrophobic surface: 477.374  Hydrophilic surface: 164.705
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs01562615
ENAMINE-ZINC04894657