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OTAVA-ZINC00958424

 MMsINC code: MMs02558345
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-/m1/s1

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Potential Energy
Epot(MMFF94)=79.7748 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: 0.0355325  Sterimol/B1: 2.24768  Sterimol/B2: 2.92562  Sterimol/B3: 4.62429
  Sterimol/B4: 6.98603  Sterimol/L: 21.7413 
 
 Surface and Volume Properties
  Accessible surface: 726.508  Positive charged surface: 446.928  Negative charged surface: 279.58  Volume: 404
  Hydrophobic surface: 568.878  Hydrophilic surface: 157.63
 
 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.