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ASINEX-ZINC00831403

 MMsINC code: MMs00185465
Type: Neutral
Formula: C18H23N3O3S
SMILES:   s1c2cc(ccc2nc1NC(=O)C1N(CCC1)C(OC(C)(C)C)=O)C
InChI:   InChI=1/C18H23N3O3S/c1-11-7-8-12-14(10-11)25-16(19-12)20-15(22)13-6-5-9-21(13)17(23)24-18(2,3)4/h7-8,10,13H,5-6,9H2,1-4H3,(H,19,20,22)/t13-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.7002 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.466 g/mol  logS: -5.02515  SlogP: 3.94272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0630916  Sterimol/B1: 3.53378  Sterimol/B2: 3.90889  Sterimol/B3: 4.15954
  Sterimol/B4: 6.9962  Sterimol/L: 17.474 
 
 Surface and Volume Properties
  Accessible surface: 642.998  Positive charged surface: 419.643  Negative charged surface: 223.355  Volume: 340.875
  Hydrophobic surface: 521.863  Hydrophilic surface: 121.135
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.