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ENAMINE-ZINC02639834

 MMsINC code: MMs01268368
Type: Neutral
Formula: C24H25N4O3S+
SMILES:   S(=O)(=O)(N1CC[NH+](CC1)C(C(=O)Nc1cc(ccc1)C#N)C)c1cc2c(cc1)c
ccc2
InChI:   InChI=1/C24H24N4O3S/c1-18(24(29)26-22-8-4-5-19(15-22)17-25)27-11-13-28(14-12-27)32(30,31)23-10-9-20-6-2-3-7-21(20)16-23/h2-10,15-16,18H,11-14H2,1H3,(H,26,29)/p+1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 449.555 g/mol  logS: -5.87323  SlogP: 1.62788  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0915375  Sterimol/B1: 4.03377  Sterimol/B2: 4.57466  Sterimol/B3: 4.76689
  Sterimol/B4: 6.90018  Sterimol/L: 17.9625 
 
 Surface and Volume Properties
  Accessible surface: 706.085  Positive charged surface: 402.882  Negative charged surface: 298.191  Volume: 425.625
  Hydrophobic surface: 504.733  Hydrophilic surface: 201.352
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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


MMs01268369
ENAMINE-ZINC02639834