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ENAMINE-ZINC06879847

 MMsINC code: MMs01708545
Type: Neutral
Formula: C17H22N4O2S2
SMILES:   s1cc(nc1NC(=O)CN1CSCC1=O)-c1cc(n(CCC)c1C)C
InChI:   InChI=1/C17H22N4O2S2/c1-4-5-21-11(2)6-13(12(21)3)14-8-25-17(18-14)19-15(22)7-20-10-24-9-16(20)23/h6,8H,4-5,7,9-10H2,1-3H3,(H,18,19,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.3484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.521 g/mol  logS: -3.85931  SlogP: 3.37624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0305528  Sterimol/B1: 2.29639  Sterimol/B2: 3.2543  Sterimol/B3: 3.97046
  Sterimol/B4: 7.04588  Sterimol/L: 19.5078 
 
 Surface and Volume Properties
  Accessible surface: 642.746  Positive charged surface: 397.302  Negative charged surface: 240.234  Volume: 350.125
  Hydrophobic surface: 449.166  Hydrophilic surface: 193.58
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.