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OTAVA-ZINC00958425

 MMsINC code: MMs02558346
Type: Neutral
Formula: C22H25N3O4S
SMILES:   s1c2N=CN(CC(OC(CC)C)=O)C(=O)c2c(C)c1C(=O)Nc1ccc(cc1C)C
InChI:   InChI=1/C22H25N3O4S/c1-6-14(4)29-17(26)10-25-11-23-21-18(22(25)28)15(5)19(30-21)20(27)24-16-8-7-12(2)9-13(16)3/h7-9,11,14H,6,10H2,1-5H3,(H,24,27)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=79.8371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.525 g/mol  logS: -6.12888  SlogP: 4.38296  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0348943  Sterimol/B1: 3.47679  Sterimol/B2: 3.62245  Sterimol/B3: 4.16556
  Sterimol/B4: 5.31214  Sterimol/L: 22.7843 
 
 Surface and Volume Properties
  Accessible surface: 725.216  Positive charged surface: 446.718  Negative charged surface: 278.498  Volume: 402.25
  Hydrophobic surface: 570.568  Hydrophilic surface: 154.648
 
 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.