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ASINEX-ZINC04895639

 MMsINC code: MMs00397879
Type: Neutral
Formula: C23H35N3O3S
SMILES:   s1cccc1C(N(C(=O)C(=O)NC1CCCCC1)C1CCCC1)C(=O)NC(C)(C)C
InChI:   InChI=1/C23H35N3O3S/c1-23(2,3)25-20(27)19(18-14-9-15-30-18)26(17-12-7-8-13-17)22(29)21(28)24-16-10-5-4-6-11-16/h9,14-17,19H,4-8,10-13H2,1-3H3,(H,24,28)(H,25,27)/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=212.566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.617 g/mol  logS: -4.98552  SlogP: 4.0195  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104301  Sterimol/B1: 2.31327  Sterimol/B2: 2.5096  Sterimol/B3: 6.61775
  Sterimol/B4: 9.03656  Sterimol/L: 18.2282 
 
 Surface and Volume Properties
  Accessible surface: 677.811  Positive charged surface: 464.225  Negative charged surface: 213.586  Volume: 421.75
  Hydrophobic surface: 572.038  Hydrophilic surface: 105.773
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.