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ENAMINE-ZINC03440934

 MMsINC code: MMs01444047
Type: Neutral
Formula: C14H18N4O4S
SMILES:   s1c2c(N=C(NC2=O)CN(CC(=O)NC(OCC)=O)CC)cc1
InChI:   InChI=1/C14H18N4O4S/c1-3-18(8-11(19)17-14(21)22-4-2)7-10-15-9-5-6-23-12(9)13(20)16-10/h5-6H,3-4,7-8H2,1-2H3,(H,15,16,20)(H,17,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.399 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.388 g/mol  logS: -3.18713  SlogP: 1.1161  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0779687  Sterimol/B1: 2.25942  Sterimol/B2: 3.80896  Sterimol/B3: 4.11683
  Sterimol/B4: 8.35022  Sterimol/L: 18.0403 
 
 Surface and Volume Properties
  Accessible surface: 590.751  Positive charged surface: 362.639  Negative charged surface: 228.112  Volume: 300.375
  Hydrophobic surface: 373.435  Hydrophilic surface: 217.316
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs01444048
ENAMINE-ZINC03440934