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ASINEX-ZINC04755823

 MMsINC code: MMs00369528
Type: Neutral
Formula: C23H24N4O2S
SMILES:   S(C)c1ccc(cc1)\C=C(\NC(=O)c1ccccc1)/C(=O)NCCCn1ccnc1
InChI:   InChI=1/C23H24N4O2S/c1-30-20-10-8-18(9-11-20)16-21(26-22(28)19-6-3-2-4-7-19)23(29)25-12-5-14-27-15-13-24-17-27/h2-4,6-11,13,15-17H,5,12,14H2,1H3,(H,25,29)(H,26,28)/b21-16+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.537 g/mol  logS: -5.55859  SlogP: 3.8488  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0621197  Sterimol/B1: 2.37046  Sterimol/B2: 3.31203  Sterimol/B3: 4.22281
  Sterimol/B4: 12.0553  Sterimol/L: 18.0433 
 
 Surface and Volume Properties
  Accessible surface: 729.155  Positive charged surface: 446.059  Negative charged surface: 283.096  Volume: 407
  Hydrophobic surface: 590.289  Hydrophilic surface: 138.866
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.