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ENAMINE-ZINC03237871

 MMsINC code: MMs01323069
Type: Neutral
Formula: C22H16ClN5O4S2
SMILES:   Clc1sc(S(=O)(=O)N(CC(=O)Nc2cc(ccc2)C#N)CC(=O)Nc2cc(ccc2)C#N)
cc1
InChI:   InChI=1/C22H16ClN5O4S2/c23-19-7-8-22(33-19)34(31,32)28(13-20(29)26-17-5-1-3-15(9-17)11-24)14-21(30)27-18-6-2-4-16(10-18)12-25/h1-10H,13-14H2,(H,26,29)(H,27,30)

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Potential Energy
Epot(MMFF94)=115.782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 513.986 g/mol  logS: -7.00372  SlogP: 3.41297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101134  Sterimol/B1: 2.7481  Sterimol/B2: 4.72251  Sterimol/B3: 6.06262
  Sterimol/B4: 9.38983  Sterimol/L: 18.6657 
 
 Surface and Volume Properties
  Accessible surface: 773.83  Positive charged surface: 349.6  Negative charged surface: 424.231  Volume: 429.125
  Hydrophobic surface: 498.146  Hydrophilic surface: 275.684
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.