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NANOSIN-ZINC01504953

 MMsINC code: MMs02194734
Type: Neutral
Formula: C15H22N2OS
SMILES:   S(CC1(O)C2CC3CC1CC(C2)C3)c1nccn1C
InChI:   InChI=1/C15H22N2OS/c1-17-3-2-16-14(17)19-9-15(18)12-5-10-4-11(7-12)8-13(15)6-10/h2-3,10-13,18H,4-9H2,1H3/t10-,11+,12-,13+,15-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.027 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.42 g/mol  logS: -4.00475  SlogP: 3.0586  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128551  Sterimol/B1: 2.19924  Sterimol/B2: 3.57868  Sterimol/B3: 4.18919
  Sterimol/B4: 6.08379  Sterimol/L: 13.8796 
 
 Surface and Volume Properties
  Accessible surface: 489.377  Positive charged surface: 392.91  Negative charged surface: 96.4672  Volume: 270.125
  Hydrophobic surface: 409.287  Hydrophilic surface: 80.09
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.