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CHEMBRIDGE-ZINC04013558

 MMsINC code: MMs00759213
Type: Neutral
Formula: C15H20N4O2S
SMILES:   s1c2nccc(N(C)C)c2c(\N=C\N(C)C)c1C(OCC)=O
InChI:   InChI=1/C15H20N4O2S/c1-6-21-15(20)13-12(17-9-18(2)3)11-10(19(4)5)7-8-16-14(11)22-13/h7-9H,6H2,1-5H3/b17-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.417 g/mol  logS: -3.26809  SlogP: 2.7604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0972768  Sterimol/B1: 3.43436  Sterimol/B2: 3.84379  Sterimol/B3: 5.174
  Sterimol/B4: 7.25781  Sterimol/L: 14.5926 
 
 Surface and Volume Properties
  Accessible surface: 559.377  Positive charged surface: 445.355  Negative charged surface: 110.952  Volume: 309
  Hydrophobic surface: 482.626  Hydrophilic surface: 76.751
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.