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CHEMDIV-ZINC02722914

 MMsINC code: MMs00886775
Type: Neutral
Formula: C18H19N3O3S
SMILES:   s1c2N=C3N(C=CC=C3C)C(=O)c2cc1C(=O)N1CC(OC(C1)C)C
InChI:   InChI=1/C18H19N3O3S/c1-10-5-4-6-21-15(10)19-16-13(17(21)22)7-14(25-16)18(23)20-8-11(2)24-12(3)9-20/h4-7,11-12H,8-9H2,1-3H3/t11-,12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.01 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.434 g/mol  logS: -4.13361  SlogP: 2.9569  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.05063  Sterimol/B1: 2.50333  Sterimol/B2: 3.08779  Sterimol/B3: 4.01449
  Sterimol/B4: 7.14785  Sterimol/L: 16.4795 
 
 Surface and Volume Properties
  Accessible surface: 581.958  Positive charged surface: 347.882  Negative charged surface: 234.076  Volume: 322.25
  Hydrophobic surface: 446.681  Hydrophilic surface: 135.277
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.