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ENAMINE-ZINC03282445

 MMsINC code: MMs01348712
Type: Neutral
Formula: C24H25N4O3S3+
SMILES:   s1c2cc(ccc2nc1-c1ccc(NC(=O)C[NH+]2CCN(S(=O)(=O)c3sccc3)CC2)c
c1)C
InChI:   InChI=1/C24H24N4O3S3/c1-17-4-9-20-21(15-17)33-24(26-20)18-5-7-19(8-6-18)25-22(29)16-27-10-12-28(13-11-27)34(30,31)23-3-2-14-32-23/h2-9,14-15H,10-13,16H2,1H3,(H,25,29)/p+1

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Potential Energy
Epot(MMFF94)=95.0416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 513.687 g/mol  logS: -7.12691  SlogP: 2.86112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0323458  Sterimol/B1: 3.37503  Sterimol/B2: 4.09721  Sterimol/B3: 5.40684
  Sterimol/B4: 6.44473  Sterimol/L: 24.9591 
 
 Surface and Volume Properties
  Accessible surface: 807.02  Positive charged surface: 455.623  Negative charged surface: 351.397  Volume: 457.875
  Hydrophobic surface: 664.746  Hydrophilic surface: 142.274
 
 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


MMs01348713
ENAMINE-ZINC03282445