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IBS-ZINC06764412

 MMsINC code: MMs01971802
Type: Neutral
Formula: C19H19N3O3S2
SMILES:   s1c(nc(C)c1C(=O)NCCc1ccc(S(=O)(=O)N)cc1)-c1ccccc1
InChI:   InChI=1/C19H19N3O3S2/c1-13-17(26-19(22-13)15-5-3-2-4-6-15)18(23)21-12-11-14-7-9-16(10-8-14)27(20,24)25/h2-10H,11-12H2,1H3,(H,21,23)(H2,20,24,25)

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Potential Energy
Epot(MMFF94)=43.2257 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.511 g/mol  logS: -5.60859  SlogP: 2.73839  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0218741  Sterimol/B1: 2.01099  Sterimol/B2: 3.61435  Sterimol/B3: 3.62227
  Sterimol/B4: 8.62978  Sterimol/L: 21.9182 
 
 Surface and Volume Properties
  Accessible surface: 670.291  Positive charged surface: 365.016  Negative charged surface: 305.274  Volume: 357.875
  Hydrophobic surface: 487.633  Hydrophilic surface: 182.658
 
 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


MMs01971803
IBS-ZINC06764412