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ENAMINE-ZINC02651593

 MMsINC code: MMs01275795
Type: Neutral
Formula: C20H21N3O3S2
SMILES:   s1c2c(nc1NC(=O)C1N(S(=O)(=O)CC)Cc3c(C1)cccc3)c(ccc2)C
InChI:   InChI=1/C20H21N3O3S2/c1-3-28(25,26)23-12-15-9-5-4-8-14(15)11-16(23)19(24)22-20-21-18-13(2)7-6-10-17(18)27-20/h4-10,16H,3,11-12H2,1-2H3,(H,21,22,24)/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=84.179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.538 g/mol  logS: -5.19731  SlogP: 3.58619  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0736262  Sterimol/B1: 2.02155  Sterimol/B2: 3.88774  Sterimol/B3: 4.24272
  Sterimol/B4: 8.61423  Sterimol/L: 18.3926 
 
 Surface and Volume Properties
  Accessible surface: 644.588  Positive charged surface: 380.557  Negative charged surface: 264.031  Volume: 368.375
  Hydrophobic surface: 524.754  Hydrophilic surface: 119.834
 
 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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Ions/Tautomers related molecules: no related molecules available.