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ENAMINE-ZINC06509803

 MMsINC code: MMs01666225
Type: Neutral
Formula: C13H18N2OS
SMILES:   S=C1NC=CC=C1C(=O)NC1CCCCC1C
InChI:   InChI=1/C13H18N2OS/c1-9-5-2-3-7-11(9)15-12(16)10-6-4-8-14-13(10)17/h4,6,8-9,11H,2-3,5,7H2,1H3,(H,14,17)(H,15,16)/t9-,11+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.6747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.366 g/mol  logS: -3.78037  SlogP: 2.052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.19029  Sterimol/B1: 2.32236  Sterimol/B2: 2.47398  Sterimol/B3: 5.76134
  Sterimol/B4: 6.28381  Sterimol/L: 12.8104 
 
 Surface and Volume Properties
  Accessible surface: 463.29  Positive charged surface: 283.426  Negative charged surface: 179.864  Volume: 244.75
  Hydrophobic surface: 329.423  Hydrophilic surface: 133.867
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.