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ENAMINE-ZINC02645228

 MMsINC code: MMs01271669
Type: Neutral
Formula: C22H28N5O3S2+
SMILES:   s1c2CCCc2c2c1nc(nc2NCCc1ccc(S(=O)(=O)N)cc1)C[NH+]1CCOCC1
InChI:   InChI=1/C22H27N5O3S2/c23-32(28,29)16-6-4-15(5-7-16)8-9-24-21-20-17-2-1-3-18(17)31-22(20)26-19(25-21)14-27-10-12-30-13-11-27/h4-7H,1-3,8-14H2,(H2,23,28,29)(H,24,25,26)/p+1

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Potential Energy
Epot(MMFF94)=60.2582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.63 g/mol  logS: -5.26032  SlogP: 1.16341  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0735734  Sterimol/B1: 3.09552  Sterimol/B2: 5.01781  Sterimol/B3: 7.71295
  Sterimol/B4: 7.95784  Sterimol/L: 17.8468 
 
 Surface and Volume Properties
  Accessible surface: 770.295  Positive charged surface: 526.47  Negative charged surface: 237.691  Volume: 430.375
  Hydrophobic surface: 562.845  Hydrophilic surface: 207.45
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  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: 0
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Ions/Tautomers related molecules


MMs01271671
ENAMINE-ZINC02645228


MMs01271670
ENAMINE-ZINC02645228