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ENAMINE-ZINC03210981

 MMsINC code: MMs01307556
Type: Neutral
Formula: C21H25N6O3S2+
SMILES:   s1nc2c(n1)cccc2S(=O)(=O)N1CCC(CC1)C(=O)N1CCN(CC1)c1[nH+]cccc
1
InChI:   InChI=1/C21H24N6O3S2/c28-21(26-14-12-25(13-15-26)19-6-1-2-9-22-19)16-7-10-27(11-8-16)32(29,30)18-5-3-4-17-20(18)24-31-23-17/h1-6,9,16H,7-8,10-15H2/p+1

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Potential Energy
Epot(MMFF94)=74.4012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 473.602 g/mol  logS: -3.08295  SlogP: 1.2549  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0765473  Sterimol/B1: 3.78942  Sterimol/B2: 4.09293  Sterimol/B3: 5.41488
  Sterimol/B4: 5.61914  Sterimol/L: 18.526 
 
 Surface and Volume Properties
  Accessible surface: 685.784  Positive charged surface: 475.32  Negative charged surface: 210.463  Volume: 419.625
  Hydrophobic surface: 454.978  Hydrophilic surface: 230.806
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 2
  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


MMs01307557
ENAMINE-ZINC03210981