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ENAMINE-ZINC03539050

 MMsINC code: MMs01497805
Type: Tautomer
Formula: C21H24N4O3S2
SMILES:   s1c2CCCCc2c2c1N=C(NC2=O)CN1CCN(S(=O)(=O)c2ccccc2)CC1
InChI:   InChI=1/C21H24N4O3S2/c26-20-19-16-8-4-5-9-17(16)29-21(19)23-18(22-20)14-24-10-12-25(13-11-24)30(27,28)15-6-2-1-3-7-15/h1-3,6-7H,4-5,8-14H2,(H,22,23,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.4352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.58 g/mol  logS: -4.9999  SlogP: 2.40674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.038169  Sterimol/B1: 2.70256  Sterimol/B2: 2.73785  Sterimol/B3: 5.11129
  Sterimol/B4: 8.02349  Sterimol/L: 18.9792 
 
 Surface and Volume Properties
  Accessible surface: 678.584  Positive charged surface: 441.794  Negative charged surface: 236.79  Volume: 395.375
  Hydrophobic surface: 550.655  Hydrophilic surface: 127.929
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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: 1
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Parent related molecule:


MMs01497804
ENAMINE-ZINC03539050