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OTAVA-ZINC00958409

 MMsINC code: MMs02558334
Type: Neutral
Formula: C22H25N3O4S
SMILES:   s1c2N=CN(C(CC)C(OCC)=O)C(=O)c2c(C)c1C(=O)Nc1ccc(cc1C)C
InChI:   InChI=1/C22H25N3O4S/c1-6-16(22(28)29-7-2)25-11-23-20-17(21(25)27)14(5)18(30-20)19(26)24-15-9-8-12(3)10-13(15)4/h8-11,16H,6-7H2,1-5H3,(H,24,26)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=84.8162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.525 g/mol  logS: -6.12888  SlogP: 4.38296  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0440924  Sterimol/B1: 2.24306  Sterimol/B2: 2.38972  Sterimol/B3: 5.72671
  Sterimol/B4: 7.22214  Sterimol/L: 22.2934 
 
 Surface and Volume Properties
  Accessible surface: 722.824  Positive charged surface: 437.692  Negative charged surface: 285.132  Volume: 399.375
  Hydrophobic surface: 579.2  Hydrophilic surface: 143.624
 
 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.