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ENAMINE-ZINC03331904

 MMsINC code: MMs01377271
Type: Neutral
Formula: C26H27N4O3S2+
SMILES:   s1c2cc(ccc2nc1-c1ccc(NC(=O)c2cc(S(=O)(=O)N3CC[NH+](CC3)C)ccc
2)cc1)C
InChI:   InChI=1/C26H26N4O3S2/c1-18-6-11-23-24(16-18)34-26(28-23)19-7-9-21(10-8-19)27-25(31)20-4-3-5-22(17-20)35(32,33)30-14-12-29(2)13-15-30/h3-11,16-17H,12-15H2,1-2H3,(H,27,31)/p+1

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Potential Energy
Epot(MMFF94)=96.0346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 507.659 g/mol  logS: -7.13546  SlogP: 3.04302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0164815  Sterimol/B1: 3.37026  Sterimol/B2: 3.51696  Sterimol/B3: 4.85527
  Sterimol/B4: 7.48327  Sterimol/L: 24.9389 
 
 Surface and Volume Properties
  Accessible surface: 808.502  Positive charged surface: 496.702  Negative charged surface: 311.799  Volume: 471.625
  Hydrophobic surface: 635.124  Hydrophilic surface: 173.378
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs01377272
ENAMINE-ZINC03331904