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ENAMINE-ZINC05013591

 MMsINC code: MMs01574172
Type: Neutral
Formula: C24H24N2O3S
SMILES:   s1cccc1\C=C/1\CCCc2c\1nc1c(cccc1)c2C(OCC(=O)NC(C)C)=O
InChI:   InChI=1/C24H24N2O3S/c1-15(2)25-21(27)14-29-24(28)22-18-9-3-4-11-20(18)26-23-16(7-5-10-19(22)23)13-17-8-6-12-30-17/h3-4,6,8-9,11-13,15H,5,7,10,14H2,1-2H3,(H,25,27)/b16-13-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.541 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.533 g/mol  logS: -5.97961  SlogP: 4.85457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.04766  Sterimol/B1: 3.2804  Sterimol/B2: 4.4818  Sterimol/B3: 5.53776
  Sterimol/B4: 6.58788  Sterimol/L: 19.3065 
 
 Surface and Volume Properties
  Accessible surface: 693.134  Positive charged surface: 420.309  Negative charged surface: 268.016  Volume: 401.125
  Hydrophobic surface: 568.746  Hydrophilic surface: 124.388
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.