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ENAMINE-ZINC02633351

 MMsINC code: MMs01263835
Type: Ionized
Formula: C24H30N5O4S2+
SMILES:   s1c2CCCCc2c2c1N=C(NC2=O)C[NH+]1CCN(CC1)C(=O)c1ccc(S(=O)(=O)N
(C)C)cc1
InChI:   InChI=1/C24H29N5O4S2/c1-27(2)35(32,33)17-9-7-16(8-10-17)24(31)29-13-11-28(12-14-29)15-20-25-22(30)21-18-5-3-4-6-19(18)34-23(21)26-20/h7-10H,3-6,11-15H2,1-2H3,(H,25,26,30)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.9786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 516.667 g/mol  logS: -5.01565  SlogP: 0.69144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0750613  Sterimol/B1: 2.37963  Sterimol/B2: 4.11239  Sterimol/B3: 4.52726
  Sterimol/B4: 9.97735  Sterimol/L: 20.5201 
 
 Surface and Volume Properties
  Accessible surface: 791.95  Positive charged surface: 558.624  Negative charged surface: 233.327  Volume: 468.25
  Hydrophobic surface: 601.186  Hydrophilic surface: 190.764
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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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Parent related molecule:


MMs01263834
ENAMINE-ZINC02633351