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OTAVA-ZINC01784734

 MMsINC code: MMs02562818
Type: Neutral
Formula: C24H29N3O4S
SMILES:   s1c2N=CN(C(C(OCCCCC)=O)C)C(=O)c2c(C)c1C(=O)Nc1ccc(cc1C)C
InChI:   InChI=1/C24H29N3O4S/c1-6-7-8-11-31-24(30)17(5)27-13-25-22-19(23(27)29)16(4)20(32-22)21(28)26-18-10-9-14(2)12-15(18)3/h9-10,12-13,17H,6-8,11H2,1-5H3,(H,26,28)/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=84.7366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 455.579 g/mol  logS: -7.15932  SlogP: 5.16316  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.034846  Sterimol/B1: 2.69202  Sterimol/B2: 2.90512  Sterimol/B3: 5.78814
  Sterimol/B4: 6.42384  Sterimol/L: 25.8766 
 
 Surface and Volume Properties
  Accessible surface: 788.322  Positive charged surface: 498.159  Negative charged surface: 290.163  Volume: 437.5
  Hydrophobic surface: 643.975  Hydrophilic surface: 144.347
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.