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CHEMDIV-ZINC03008025

 MMsINC code: MMs00901338
Type: Neutral
Formula: C24H30N4O2S
SMILES:   S1c2c(NC(=O)C1N1CCCCC1)cc(cc2)C(=O)NCCN(CC)c1ccccc1
InChI:   InChI=1/C24H30N4O2S/c1-2-27(19-9-5-3-6-10-19)16-13-25-22(29)18-11-12-21-20(17-18)26-23(30)24(31-21)28-14-7-4-8-15-28/h3,5-6,9-12,17,24H,2,4,7-8,13-16H2,1H3,(H,25,29)(H,26,30)/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.596 g/mol  logS: -5.48507  SlogP: 3.7991  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0441116  Sterimol/B1: 2.43749  Sterimol/B2: 4.05905  Sterimol/B3: 4.13609
  Sterimol/B4: 7.86102  Sterimol/L: 20.704 
 
 Surface and Volume Properties
  Accessible surface: 742.263  Positive charged surface: 485.809  Negative charged surface: 256.454  Volume: 429.375
  Hydrophobic surface: 576.258  Hydrophilic surface: 166.005
 
 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.