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ENAMINE-ZINC04516616

 MMsINC code: MMs01545329
Type: Neutral
Formula: C16H22N4O2S2
SMILES:   s1cccc1-c1nnc(SCC(=O)N2CC(OC(C2)C)C)n1CC
InChI:   InChI=1/C16H22N4O2S2/c1-4-20-15(13-6-5-7-23-13)17-18-16(20)24-10-14(21)19-8-11(2)22-12(3)9-19/h5-7,11-12H,4,8-10H2,1-3H3/t11-,12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.3364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.51 g/mol  logS: -5.14843  SlogP: 3.0208  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0222908  Sterimol/B1: 2.44658  Sterimol/B2: 2.5112  Sterimol/B3: 3.81231
  Sterimol/B4: 7.67074  Sterimol/L: 19.4749 
 
 Surface and Volume Properties
  Accessible surface: 626.396  Positive charged surface: 389.757  Negative charged surface: 236.639  Volume: 337
  Hydrophobic surface: 454.67  Hydrophilic surface: 171.726
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.