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PUBCHEM-ZINC00746266

 MMsINC code: MMs02736571
Type: Neutral
Formula: C21H31N3O2S
SMILES:   S1CC(N(C(=O)c2ccc(cc2)C)C1CC)C(=O)NCCN1CCCCC1
InChI:   InChI=1/C21H31N3O2S/c1-3-19-24(21(26)17-9-7-16(2)8-10-17)18(15-27-19)20(25)22-11-14-23-12-5-4-6-13-23/h7-10,18-19H,3-6,11-15H2,1-2H3,(H,22,25)/t18-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.564 g/mol  logS: -4.27398  SlogP: 2.89082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.044087  Sterimol/B1: 3.08573  Sterimol/B2: 3.30491  Sterimol/B3: 4.1864
  Sterimol/B4: 8.31032  Sterimol/L: 18.8486 
 
 Surface and Volume Properties
  Accessible surface: 687.411  Positive charged surface: 497.534  Negative charged surface: 189.877  Volume: 389.125
  Hydrophobic surface: 580.175  Hydrophilic surface: 107.236
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02736572
PUBCHEM-ZINC00746266