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ASINEX-ZINC00191590

 MMsINC code: MMs00088911
Type: Tautomer
Formula: C15H23N3S
SMILES:   S(CCN(CC)CC)c1[nH]c2cc(C)c(cc2n1)C
InChI:   InChI=1/C15H23N3S/c1-5-18(6-2)7-8-19-15-16-13-9-11(3)12(4)10-14(13)17-15/h9-10H,5-8H2,1-4H3,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.6523 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.436 g/mol  logS: -4.92787  SlogP: 3.61364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0371993  Sterimol/B1: 2.30796  Sterimol/B2: 3.36293  Sterimol/B3: 4.95637
  Sterimol/B4: 5.78855  Sterimol/L: 16.7406 
 
 Surface and Volume Properties
  Accessible surface: 562.403  Positive charged surface: 381.861  Negative charged surface: 180.542  Volume: 289.625
  Hydrophobic surface: 428.415  Hydrophilic surface: 133.988
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs00088910
ASINEX-ZINC00191590