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CHEMDIV-ZINC06802799

 MMsINC code: MMs01029893
Type: Neutral
Formula: C18H18FN3O2S
SMILES:   S1CC(=O)N(c2c1nc(cc2C)C)CC(=O)NCc1ccc(F)cc1
InChI:   InChI=1/C18H18FN3O2S/c1-11-7-12(2)21-18-17(11)22(16(24)10-25-18)9-15(23)20-8-13-3-5-14(19)6-4-13/h3-7H,8-10H2,1-2H3,(H,20,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.69 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.425 g/mol  logS: -4.41365  SlogP: 2.85904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0962961  Sterimol/B1: 2.27304  Sterimol/B2: 3.45965  Sterimol/B3: 6.30802
  Sterimol/B4: 6.77921  Sterimol/L: 17.2267 
 
 Surface and Volume Properties
  Accessible surface: 608.928  Positive charged surface: 351.7  Negative charged surface: 257.228  Volume: 323.375
  Hydrophobic surface: 478.871  Hydrophilic surface: 130.057
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.