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CHEMDIV-ZINC04971774

 MMsINC code: MMs00976509
Type: Neutral
Formula: C18H18N4O4S
SMILES:   s1c2c(N=C3N(C=C(C=C3)C(=O)N3CCN(CC3)C(OCC)=O)C2=O)cc1
InChI:   InChI=1/C18H18N4O4S/c1-2-26-18(25)21-8-6-20(7-9-21)16(23)12-3-4-14-19-13-5-10-27-15(13)17(24)22(14)11-12/h3-5,10-11H,2,6-9H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.5776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.432 g/mol  logS: -3.51498  SlogP: 1.9883  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0568156  Sterimol/B1: 3.30572  Sterimol/B2: 4.04472  Sterimol/B3: 4.1908
  Sterimol/B4: 5.56527  Sterimol/L: 20.2722 
 
 Surface and Volume Properties
  Accessible surface: 627.674  Positive charged surface: 381.365  Negative charged surface: 246.309  Volume: 339.25
  Hydrophobic surface: 477.347  Hydrophilic surface: 150.327
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.