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ENAMINE-ZINC03268502

 MMsINC code: MMs01341042
Type: Neutral
Formula: C13H17N3OS
SMILES:   s1c2CCCc2c2c1ncnc2NC(COC)C
InChI:   InChI=1/C13H17N3OS/c1-8(6-17-2)16-12-11-9-4-3-5-10(9)18-13(11)15-7-14-12/h7-8H,3-6H2,1-2H3,(H,14,15,16)/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.6898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.365 g/mol  logS: -3.70383  SlogP: 2.62674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0784455  Sterimol/B1: 2.1255  Sterimol/B2: 4.42325  Sterimol/B3: 5.05634
  Sterimol/B4: 6.04619  Sterimol/L: 12.6111 
 
 Surface and Volume Properties
  Accessible surface: 487.616  Positive charged surface: 372.004  Negative charged surface: 110.223  Volume: 251.25
  Hydrophobic surface: 398.706  Hydrophilic surface: 88.91
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.