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ENAMINE-ZINC02626264

 MMsINC code: MMs01258986
Type: Neutral
Formula: C21H19N5O3S3
SMILES:   s1c2c(nc1SCCCC(=O)Nc1ccc(S(=O)(=O)Nc3ncccn3)cc1)cccc2
InChI:   InChI=1/C21H19N5O3S3/c27-19(7-3-14-30-21-25-17-5-1-2-6-18(17)31-21)24-15-8-10-16(11-9-15)32(28,29)26-20-22-12-4-13-23-20/h1-2,4-6,8-13H,3,7,14H2,(H,24,27)(H,22,23,26)

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Potential Energy
Epot(MMFF94)=33.1596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 485.613 g/mol  logS: -6.93969  SlogP: 4.3981  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0139564  Sterimol/B1: 3.22958  Sterimol/B2: 3.90694  Sterimol/B3: 4.96798
  Sterimol/B4: 5.42184  Sterimol/L: 24.819 
 
 Surface and Volume Properties
  Accessible surface: 761.284  Positive charged surface: 427.063  Negative charged surface: 334.221  Volume: 413.75
  Hydrophobic surface: 530.314  Hydrophilic surface: 230.97
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.