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ASINEX-ZINC01360091

 MMsINC code: MMs00245992
Type: Neutral
Formula: C23H27N3O3S
SMILES:   S(=O)(=O)(N1CC(CCC1)c1onc(n1)-c1ccc(cc1)C(C)C)c1ccc(cc1)C
InChI:   InChI=1/C23H27N3O3S/c1-16(2)18-8-10-19(11-9-18)22-24-23(29-25-22)20-5-4-14-26(15-20)30(27,28)21-12-6-17(3)7-13-21/h6-13,16,20H,4-5,14-15H2,1-3H3/t20-/m0/s1

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Potential Energy
Epot(MMFF94)=79.1078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.553 g/mol  logS: -7.33188  SlogP: 4.73672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0413291  Sterimol/B1: 2.25795  Sterimol/B2: 3.37184  Sterimol/B3: 5.0429
  Sterimol/B4: 9.1107  Sterimol/L: 21.4244 
 
 Surface and Volume Properties
  Accessible surface: 725.215  Positive charged surface: 434.136  Negative charged surface: 291.079  Volume: 406.625
  Hydrophobic surface: 587.561  Hydrophilic surface: 137.654
 
 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.