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ENAMINE-ZINC03356686

 MMsINC code: MMs01393150
Type: Neutral
Formula: C28H29N6O3S2+
SMILES:   s1cc(c2c1nc(nc2N1CCN(S(=O)(=O)c2ccccc2C#N)CC1)C[NH+]1CCOCC1)
-c1ccccc1
InChI:   InChI=1/C28H28N6O3S2/c29-18-22-8-4-5-9-24(22)39(35,36)34-12-10-33(11-13-34)27-26-23(21-6-2-1-3-7-21)20-38-28(26)31-25(30-27)19-32-14-16-37-17-15-32/h1-9,20H,10-17,19H2/p+1

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Potential Energy
Epot(MMFF94)=114.06 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 561.711 g/mol  logS: -7.39575  SlogP: 2.42238  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123943  Sterimol/B1: 3.6012  Sterimol/B2: 3.78611  Sterimol/B3: 4.85452
  Sterimol/B4: 12.0135  Sterimol/L: 14.8258 
 
 Surface and Volume Properties
  Accessible surface: 800.546  Positive charged surface: 512.109  Negative charged surface: 285.993  Volume: 515.75
  Hydrophobic surface: 634.277  Hydrophilic surface: 166.269
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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


MMs01393151
ENAMINE-ZINC03356686