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ENAMINE-ZINC03515772

 MMsINC code: MMs01485959
Type: Neutral
Formula: C16H18N4O3S
SMILES:   S(CC(=O)NC(=O)NC1CCCC1)c1oc(nn1)-c1ccccc1
InChI:   InChI=1/C16H18N4O3S/c21-13(18-15(22)17-12-8-4-5-9-12)10-24-16-20-19-14(23-16)11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10H2,(H2,17,18,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.6795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.411 g/mol  logS: -6.33207  SlogP: 2.5971  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.015326  Sterimol/B1: 3.40123  Sterimol/B2: 3.61649  Sterimol/B3: 3.62912
  Sterimol/B4: 3.95258  Sterimol/L: 22.1295 
 
 Surface and Volume Properties
  Accessible surface: 627.38  Positive charged surface: 371.228  Negative charged surface: 256.152  Volume: 313.125
  Hydrophobic surface: 423.626  Hydrophilic surface: 203.754
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.