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OTAVA-ZINC01784726

 MMsINC code: MMs02562815
Type: Neutral
Formula: C23H27N3O4S
SMILES:   s1c2N=CN(C(C(OCCCC)=O)C)C(=O)c2c(C)c1C(=O)Nc1ccc(cc1C)C
InChI:   InChI=1/C23H27N3O4S/c1-6-7-10-30-23(29)16(5)26-12-24-21-18(22(26)28)15(4)19(31-21)20(27)25-17-9-8-13(2)11-14(17)3/h8-9,11-12,16H,6-7,10H2,1-5H3,(H,25,27)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=84.7742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.552 g/mol  logS: -6.6441  SlogP: 4.77306  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0346797  Sterimol/B1: 2.24823  Sterimol/B2: 4.288  Sterimol/B3: 4.9259
  Sterimol/B4: 5.83227  Sterimol/L: 24.7807 
 
 Surface and Volume Properties
  Accessible surface: 762.786  Positive charged surface: 469.7  Negative charged surface: 293.086  Volume: 418.75
  Hydrophobic surface: 616.048  Hydrophilic surface: 146.738
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.