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ENAMINE-ZINC03441812

 MMsINC code: MMs01444606
Type: Neutral
Formula: C25H34N5O3S2+
SMILES:   s1c2nc(nc(N3CCN(S(=O)(=O)c4cc(ccc4C)C)CC3)c2c(C)c1C)C[NH+]1C
COCC1
InChI:   InChI=1/C25H33N5O3S2/c1-17-5-6-18(2)21(15-17)35(31,32)30-9-7-29(8-10-30)24-23-19(3)20(4)34-25(23)27-22(26-24)16-28-11-13-33-14-12-28/h5-6,15H,7-14,16H2,1-4H3/p+1

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Potential Energy
Epot(MMFF94)=114.016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 516.711 g/mol  logS: -5.72669  SlogP: 2.11738  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.212742  Sterimol/B1: 2.43755  Sterimol/B2: 2.64969  Sterimol/B3: 6.66603
  Sterimol/B4: 13.6391  Sterimol/L: 14.7979 
 
 Surface and Volume Properties
  Accessible surface: 757.112  Positive charged surface: 517.98  Negative charged surface: 234.925  Volume: 486.5
  Hydrophobic surface: 634.986  Hydrophilic surface: 122.126
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs01444607
ENAMINE-ZINC03441812