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ENAMINE-ZINC03403411

 MMsINC code: MMs01421248
Type: Neutral
Formula: C25H25N4O3S2+
SMILES:   s1cc(c2c1N=C(NC2=O)C[NH+]1CCN(S(=O)(=O)\C=C\c2ccccc2)CC1)-c1
ccccc1
InChI:   InChI=1/C25H24N4O3S2/c30-24-23-21(20-9-5-2-6-10-20)18-33-25(23)27-22(26-24)17-28-12-14-29(15-13-28)34(31,32)16-11-19-7-3-1-4-8-19/h1-11,16,18H,12-15,17H2,(H,26,27,30)/p+1/b16-11+

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Potential Energy
Epot(MMFF94)=76.2003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 493.632 g/mol  logS: -6.52969  SlogP: 2.3897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0503948  Sterimol/B1: 2.71234  Sterimol/B2: 3.23666  Sterimol/B3: 5.59097
  Sterimol/B4: 8.54854  Sterimol/L: 22.9995 
 
 Surface and Volume Properties
  Accessible surface: 792.108  Positive charged surface: 460.275  Negative charged surface: 331.832  Volume: 453.375
  Hydrophobic surface: 642.29  Hydrophilic surface: 149.818
 
 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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs01421249
ENAMINE-ZINC03403411