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CHEMDIV-ZINC03009534

 MMsINC code: MMs00901829
Type: Neutral
Formula: C22H23N3O3S
SMILES:   S1(=O)(=O)Cc2c(nn(-c3cccc(C)c3C)c2NC(=O)c2cc(C)c(cc2)C)C1
InChI:   InChI=1/C22H23N3O3S/c1-13-8-9-17(10-15(13)3)22(26)23-21-18-11-29(27,28)12-19(18)24-25(21)20-7-5-6-14(2)16(20)4/h5-10H,11-12H2,1-4H3,(H,23,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=160.166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.51 g/mol  logS: -5.76232  SlogP: 4.31948  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0513498  Sterimol/B1: 2.7623  Sterimol/B2: 3.17762  Sterimol/B3: 4.13839
  Sterimol/B4: 11.2694  Sterimol/L: 15.9615 
 
 Surface and Volume Properties
  Accessible surface: 657.567  Positive charged surface: 370.616  Negative charged surface: 286.951  Volume: 380
  Hydrophobic surface: 551.924  Hydrophilic surface: 105.643
 
 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.