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COMGENEX-ZINC06722934

 MMsINC code: MMs01193602
Type: Neutral
Formula: C22H31N3O3S
SMILES:   s1cccc1C(=O)N(Cc1cc(NC(=O)COC)ccc1N(C)C)C(C(C)C)C
InChI:   InChI=1/C22H31N3O3S/c1-15(2)16(3)25(22(27)20-8-7-11-29-20)13-17-12-18(23-21(26)14-28-6)9-10-19(17)24(4)5/h7-12,15-16H,13-14H2,1-6H3,(H,23,26)/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=405.705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.574 g/mol  logS: -4.32969  SlogP: 4.3523  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166737  Sterimol/B1: 2.02619  Sterimol/B2: 4.00621  Sterimol/B3: 5.37819
  Sterimol/B4: 9.99103  Sterimol/L: 16.8981 
 
 Surface and Volume Properties
  Accessible surface: 670.178  Positive charged surface: 492.255  Negative charged surface: 177.923  Volume: 405.875
  Hydrophobic surface: 546.236  Hydrophilic surface: 123.942
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.