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ENAMINE-ZINC03410655

 MMsINC code: MMs01425508
Type: Neutral
Formula: C20H21N3O3S2
SMILES:   s1c2cc(NC(=O)C3N(S(=O)(=O)c4ccccc4)CCCC3)ccc2nc1C
InChI:   InChI=1/C20H21N3O3S2/c1-14-21-17-11-10-15(13-19(17)27-14)22-20(24)18-9-5-6-12-23(18)28(25,26)16-7-3-2-4-8-16/h2-4,7-8,10-11,13,18H,5-6,9,12H2,1H3,(H,22,24)/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=96.7897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.538 g/mol  logS: -4.72642  SlogP: 3.78662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0849088  Sterimol/B1: 4.11638  Sterimol/B2: 4.37018  Sterimol/B3: 5.02904
  Sterimol/B4: 6.13669  Sterimol/L: 17.2219 
 
 Surface and Volume Properties
  Accessible surface: 623.348  Positive charged surface: 370.423  Negative charged surface: 252.925  Volume: 367.875
  Hydrophobic surface: 537.513  Hydrophilic surface: 85.835
 
 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.