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CHEMDIV-ZINC00224019

 MMsINC code: MMs00844199
Type: Neutral
Formula: C17H17N3O3S
SMILES:   s1c2N=CN(CC(=O)Nc3cc(ccc3OC)C)C(=O)c2cc1C
InChI:   InChI=1/C17H17N3O3S/c1-10-4-5-14(23-3)13(6-10)19-15(21)8-20-9-18-16-12(17(20)22)7-11(2)24-16/h4-7,9H,8H2,1-3H3,(H,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.2652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.407 g/mol  logS: -4.78087  SlogP: 3.12784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.038589  Sterimol/B1: 2.16123  Sterimol/B2: 3.55077  Sterimol/B3: 3.79159
  Sterimol/B4: 8.10797  Sterimol/L: 17.541 
 
 Surface and Volume Properties
  Accessible surface: 594.767  Positive charged surface: 376.776  Negative charged surface: 217.991  Volume: 313.375
  Hydrophobic surface: 482.697  Hydrophilic surface: 112.07
 
 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.