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ENAMINE-ZINC06605469

 MMsINC code: MMs01684747
Type: Neutral
Formula: C20H25N5O2S
SMILES:   S(=O)(=O)(N1CCN(CC1)Cc1nc2n(c1)C(=CC(=N2)C)C)Cc1ccccc1
InChI:   InChI=1/C20H25N5O2S/c1-16-12-17(2)25-14-19(22-20(25)21-16)13-23-8-10-24(11-9-23)28(26,27)15-18-6-4-3-5-7-18/h3-7,12,14H,8-11,13,15H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.89 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.519 g/mol  logS: -3.50057  SlogP: 3.0303  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0481915  Sterimol/B1: 2.7219  Sterimol/B2: 4.59789  Sterimol/B3: 5.17506
  Sterimol/B4: 5.24621  Sterimol/L: 20.77 
 
 Surface and Volume Properties
  Accessible surface: 674.137  Positive charged surface: 438.568  Negative charged surface: 235.569  Volume: 376.75
  Hydrophobic surface: 551.679  Hydrophilic surface: 122.458
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Ions/Tautomers related molecules


MMs01684748
ENAMINE-ZINC06605469