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PUBCHEM-ZINC06506332

 MMsINC code: MMs03775349
Type: Neutral
Formula: C21H25N3OS
SMILES:   S(CCC(NC(=O)CC(C)c1ccccc1)c1[nH]c2c(n1)cccc2)C
InChI:   InChI=1/C21H25N3OS/c1-15(16-8-4-3-5-9-16)14-20(25)22-19(12-13-26-2)21-23-17-10-6-7-11-18(17)24-21/h3-11,15,19H,12-14H2,1-2H3,(H,22,25)(H,23,24)/t15-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.7439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.517 g/mol  logS: -5.20269  SlogP: 4.7626  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0797517  Sterimol/B1: 3.38419  Sterimol/B2: 4.46272  Sterimol/B3: 6.17526
  Sterimol/B4: 6.60132  Sterimol/L: 17.8337 
 
 Surface and Volume Properties
  Accessible surface: 674.298  Positive charged surface: 407.261  Negative charged surface: 267.037  Volume: 369
  Hydrophobic surface: 552.343  Hydrophilic surface: 121.955
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.