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CHEMBRIDGE-ZINC01749522

 MMsINC code: MMs00695445
Type: Tautomer
Formula: C15H22N4S
SMILES:   s1c2CCCCc2c2c1ncnc2NCCCN(C)C
InChI:   InChI=1/C15H22N4S/c1-19(2)9-5-8-16-14-13-11-6-3-4-7-12(11)20-15(13)18-10-17-14/h10H,3-9H2,1-2H3,(H,16,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.6825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.435 g/mol  logS: -3.84886  SlogP: 2.93364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0349428  Sterimol/B1: 2.52395  Sterimol/B2: 3.71153  Sterimol/B3: 4.30658
  Sterimol/B4: 7.00029  Sterimol/L: 15.6103 
 
 Surface and Volume Properties
  Accessible surface: 549.859  Positive charged surface: 442.063  Negative charged surface: 101.292  Volume: 288
  Hydrophobic surface: 464.232  Hydrophilic surface: 85.627
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00695444
CHEMBRIDGE-ZINC01749522