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CHEMDIV-ZINC06919317

 MMsINC code: MMs01062830
Type: Neutral
Formula: C23H29N3O2S
SMILES:   S(CC(=O)NCCc1ccccc1)c1ncccc1C(=O)NC1CCCCC1C
InChI:   InChI=1/C23H29N3O2S/c1-17-8-5-6-12-20(17)26-22(28)19-11-7-14-25-23(19)29-16-21(27)24-15-13-18-9-3-2-4-10-18/h2-4,7,9-11,14,17,20H,5-6,8,12-13,15-16H2,1H3,(H,24,27)(H,26,28)/t17-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.4221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.57 g/mol  logS: -5.28038  SlogP: 3.84107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0373975  Sterimol/B1: 2.13092  Sterimol/B2: 5.16134  Sterimol/B3: 5.72588
  Sterimol/B4: 7.00802  Sterimol/L: 21.2464 
 
 Surface and Volume Properties
  Accessible surface: 740.106  Positive charged surface: 510.541  Negative charged surface: 229.566  Volume: 409.25
  Hydrophobic surface: 615.56  Hydrophilic surface: 124.546
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.