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ENAMINE-ZINC06603016

 MMsINC code: MMs01684272
Type: Neutral
Formula: C12H20N2OS
SMILES:   s1ccc(C)c1C(=O)NCCN(CC)CC
InChI:   InChI=1/C12H20N2OS/c1-4-14(5-2)8-7-13-12(15)11-10(3)6-9-16-11/h6,9H,4-5,7-8H2,1-3H3,(H,13,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.6255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.371 g/mol  logS: -2.05046  SlogP: 2.12812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.050362  Sterimol/B1: 2.23008  Sterimol/B2: 2.43219  Sterimol/B3: 4.42621
  Sterimol/B4: 6.23977  Sterimol/L: 14.8029 
 
 Surface and Volume Properties
  Accessible surface: 495.519  Positive charged surface: 321.271  Negative charged surface: 174.248  Volume: 247.875
  Hydrophobic surface: 413.812  Hydrophilic surface: 81.707
 
 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


MMs01684273
ENAMINE-ZINC06603016