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ASINEX-ZINC04897772

 MMsINC code: MMs00398232
Type: Ionized
Formula: C20H32N3O3S+
SMILES:   S(=O)(=O)(N1CCN(CC1)C(=O)C[NH2+]C1CCCCC1C)c1ccc(cc1)C
InChI:   InChI=1/C20H31N3O3S/c1-16-7-9-18(10-8-16)27(25,26)23-13-11-22(12-14-23)20(24)15-21-19-6-4-3-5-17(19)2/h7-10,17,19,21H,3-6,11-15H2,1-2H3/p+1/t17-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.9449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.56 g/mol  logS: -3.40324  SlogP: 0.97002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0857196  Sterimol/B1: 2.24276  Sterimol/B2: 3.49573  Sterimol/B3: 4.80957
  Sterimol/B4: 8.73642  Sterimol/L: 18.2212 
 
 Surface and Volume Properties
  Accessible surface: 680.092  Positive charged surface: 482.074  Negative charged surface: 198.017  Volume: 391.125
  Hydrophobic surface: 553.153  Hydrophilic surface: 126.939
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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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Parent related molecule:


MMs00398231
ASINEX-ZINC04897772