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COMGENEX-ZINC04735445

 MMsINC code: MMs01156619
Type: Neutral
Formula: C24H37N3O2S
SMILES:   S1CC(NC12CCN(CC2)C(=O)c1ccc(cc1)CCCCC)C(=O)NC(CC)C
InChI:   InChI=1/C24H37N3O2S/c1-4-6-7-8-19-9-11-20(12-10-19)23(29)27-15-13-24(14-16-27)26-21(17-30-24)22(28)25-18(3)5-2/h9-12,18,21,26H,4-8,13-17H2,1-3H3,(H,25,28)/t18-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.1859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.645 g/mol  logS: -6.50458  SlogP: 3.97127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0489345  Sterimol/B1: 2.34579  Sterimol/B2: 4.25029  Sterimol/B3: 4.52522
  Sterimol/B4: 9.7555  Sterimol/L: 22.1496 
 
 Surface and Volume Properties
  Accessible surface: 771.831  Positive charged surface: 544.125  Negative charged surface: 227.706  Volume: 445.375
  Hydrophobic surface: 604.08  Hydrophilic surface: 167.751
 
 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.