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CHEMDIV-ZINC00215354

 MMsINC code: MMs00841676
Type: Neutral
Formula: C17H17N3O3S
SMILES:   s1c2ncnc(Nc3cc(OC)ccc3)c2c(C)c1C(OCC)=O
InChI:   InChI=1/C17H17N3O3S/c1-4-23-17(21)14-10(2)13-15(18-9-19-16(13)24-14)20-11-6-5-7-12(8-11)22-3/h5-9H,4H2,1-3H3,(H,18,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.9095 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.407 g/mol  logS: -5.55696  SlogP: 3.92862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0164492  Sterimol/B1: 2.6704  Sterimol/B2: 2.99419  Sterimol/B3: 3.7992
  Sterimol/B4: 6.29342  Sterimol/L: 19.0797 
 
 Surface and Volume Properties
  Accessible surface: 591.001  Positive charged surface: 384.379  Negative charged surface: 201.402  Volume: 312.75
  Hydrophobic surface: 457.304  Hydrophilic surface: 133.697
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.