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ANALYTICONDISCOVERY-ZINC08294983

MMsINC code: MMs00039067

Type: Neutral
Formula: C22H23N3O4S
SMILES:   S(C)c1ccc(cc1)-c1cc2c(NC(=O)C3N(CC(NC(=O)COC)C3)C2=O)cc1
InChI:   InChI=1/C22H23N3O4S/c1-29-12-20(26)23-15-10-19-21(27)24-18-8-5-14(9-17(18)22(28)25(19)11-15)13-3-6-16(30-2)7-4-13/h3-9,15,19H,10-12H2,1-2H3,(H,23,26)(H,24,27)/t15-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=140.497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.509 g/mol  logS: -5.88955  SlogP: 2.3733  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0178199  Sterimol/B1: 3.06548  Sterimol/B2: 3.43635  Sterimol/B3: 3.45762
  Sterimol/B4: 8.50537  Sterimol/L: 21.671 
 
 Surface and Volume Properties
  Accessible surface: 696.77  Positive charged surface: 429.681  Negative charged surface: 257.948  Volume: 387.875
  Hydrophobic surface: 503.688  Hydrophilic surface: 193.082
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.