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ENAMINE-ZINC03487776

 MMsINC code: MMs01469392
Type: Neutral
Formula: C20H17N5O3S3
SMILES:   s1cccc1-c1nnc(SCC(=O)Nc2ccc(S(=O)(=O)N)cc2)n1-c1ccccc1
InChI:   InChI=1/C20H17N5O3S3/c21-31(27,28)16-10-8-14(9-11-16)22-18(26)13-30-20-24-23-19(17-7-4-12-29-17)25(20)15-5-2-1-3-6-15/h1-12H,13H2,(H,22,26)(H2,21,27,28)

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Potential Energy
Epot(MMFF94)=95.0956 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 471.586 g/mol  logS: -7.85564  SlogP: 3.374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0224001  Sterimol/B1: 2.5165  Sterimol/B2: 3.36022  Sterimol/B3: 3.66027
  Sterimol/B4: 8.63493  Sterimol/L: 22.2956 
 
 Surface and Volume Properties
  Accessible surface: 716.016  Positive charged surface: 360.566  Negative charged surface: 355.451  Volume: 395.875
  Hydrophobic surface: 478.143  Hydrophilic surface: 237.873
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs01469393
ENAMINE-ZINC03487776