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PUBCHEM-ZINC02201108

 MMsINC code: MMs02884108
Type: Neutral
Formula: C22H21N3O5S
SMILES:   S1(=O)(=O)N(CC(O)Cn2c3c(CCN(C)C3=O)c3c2cccc3)C(=O)c2c1cccc2
InChI:   InChI=1/C22H21N3O5S/c1-23-11-10-16-15-6-2-4-8-18(15)24(20(16)22(23)28)12-14(26)13-25-21(27)17-7-3-5-9-19(17)31(25,29)30/h2-9,14,26H,10-13H2,1H3/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=55.5057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.492 g/mol  logS: -3.97911  SlogP: 1.74137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0885326  Sterimol/B1: 1.969  Sterimol/B2: 3.80121  Sterimol/B3: 3.93699
  Sterimol/B4: 10.7114  Sterimol/L: 16.5255 
 
 Surface and Volume Properties
  Accessible surface: 665.761  Positive charged surface: 399.527  Negative charged surface: 260.767  Volume: 384.375
  Hydrophobic surface: 533.309  Hydrophilic surface: 132.452
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.