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PUBCHEM-ZINC05537732

 MMsINC code: MMs03301545
Type: Neutral
Formula: C15H18N4O2S
SMILES:   s1c2c(ncnc2N(CCO)CCO)c2c1nc(cc2C)C
InChI:   InChI=1/C15H18N4O2S/c1-9-7-10(2)18-15-11(9)12-13(22-15)14(17-8-16-12)19(3-5-20)4-6-21/h7-8,20-21H,3-6H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.401 g/mol  logS: -3.73091  SlogP: 1.64734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0886802  Sterimol/B1: 2.85228  Sterimol/B2: 3.86906  Sterimol/B3: 4.36937
  Sterimol/B4: 7.01572  Sterimol/L: 15.3151 
 
 Surface and Volume Properties
  Accessible surface: 532.658  Positive charged surface: 389.367  Negative charged surface: 137.189  Volume: 290
  Hydrophobic surface: 368.073  Hydrophilic surface: 164.585
 
 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: no related molecules available.