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ENAMINE-ZINC05959365

 MMsINC code: MMs01648778
Type: Neutral
Formula: C18H20N4O2S2
SMILES:   s1c2CCCCc2c2c1ncnc2NC(C)c1ccc(S(=O)(=O)N)cc1
InChI:   InChI=1/C18H20N4O2S2/c1-11(12-6-8-13(9-7-12)26(19,23)24)22-17-16-14-4-2-3-5-15(14)25-18(16)21-10-20-17/h6-11H,2-5H2,1H3,(H2,19,23,24)(H,20,21,22)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=38.4895 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.516 g/mol  logS: -6.07092  SlogP: 3.48604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0837858  Sterimol/B1: 2.32282  Sterimol/B2: 3.35062  Sterimol/B3: 4.84725
  Sterimol/B4: 8.41784  Sterimol/L: 15.9287 
 
 Surface and Volume Properties
  Accessible surface: 607.139  Positive charged surface: 368.402  Negative charged surface: 233.936  Volume: 343.125
  Hydrophobic surface: 384.687  Hydrophilic surface: 222.452
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01648779
ENAMINE-ZINC05959365