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CHEMDIV-ZINC06914857

 MMsINC code: MMs01060640
Type: Neutral
Formula: C22H21N3O3S
SMILES:   s1c2CCc3c(onc3C(=O)N3CCN(CC3)c3ccc(cc3)C(=O)C)-c2cc1
InChI:   InChI=1/C22H21N3O3S/c1-14(26)15-2-4-16(5-3-15)24-9-11-25(12-10-24)22(27)20-18-6-7-19-17(8-13-29-19)21(18)28-23-20/h2-5,8,13H,6-7,9-12H2,1H3

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Potential Energy
Epot(MMFF94)=184.386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.494 g/mol  logS: -4.8279  SlogP: 3.66664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0342934  Sterimol/B1: 2.65055  Sterimol/B2: 2.78354  Sterimol/B3: 4.82865
  Sterimol/B4: 7.01909  Sterimol/L: 20.5614 
 
 Surface and Volume Properties
  Accessible surface: 651.875  Positive charged surface: 397.931  Negative charged surface: 253.944  Volume: 369.625
  Hydrophobic surface: 550.169  Hydrophilic surface: 101.706
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.