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ASINEX-ZINC00110890

 MMsINC code: MMs00076628
Type: Neutral
Formula: C17H17N3O2S
SMILES:   S(C1CC(=O)N(C1=O)c1ccccc1CC)c1nc(ccn1)C
InChI:   InChI=1/C17H17N3O2S/c1-3-12-6-4-5-7-13(12)20-15(21)10-14(16(20)22)23-17-18-9-8-11(2)19-17/h4-9,14H,3,10H2,1-2H3/t14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.2044 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.408 g/mol  logS: -5.20847  SlogP: 2.77159  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133238  Sterimol/B1: 3.13696  Sterimol/B2: 3.2246  Sterimol/B3: 5.00805
  Sterimol/B4: 6.63612  Sterimol/L: 15.0923 
 
 Surface and Volume Properties
  Accessible surface: 558.468  Positive charged surface: 332.419  Negative charged surface: 226.049  Volume: 304
  Hydrophobic surface: 437.729  Hydrophilic surface: 120.739
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.