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CHEMBRIDGE-ZINC02224778

 MMsINC code: MMs00704829
Type: Tautomer
Formula: C14H18N4S
SMILES:   S=C(Nc1cc(C)c(cc1)C)NCCc1nc[nH]c1
InChI:   InChI=1/C14H18N4S/c1-10-3-4-12(7-11(10)2)18-14(19)16-6-5-13-8-15-9-17-13/h3-4,7-9H,5-6H2,1-2H3,(H,15,17)(H2,16,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.2159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.392 g/mol  logS: -4.17918  SlogP: 2.55561  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0241839  Sterimol/B1: 2.74863  Sterimol/B2: 2.7797  Sterimol/B3: 3.43144
  Sterimol/B4: 5.16572  Sterimol/L: 17.2489 
 
 Surface and Volume Properties
  Accessible surface: 537.504  Positive charged surface: 360.775  Negative charged surface: 176.73  Volume: 269.5
  Hydrophobic surface: 381.552  Hydrophilic surface: 155.952
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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:


MMs00704828
CHEMBRIDGE-ZINC02224778