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CHEMDIV-ZINC04872181

 MMsINC code: MMs00958899
Type: Neutral
Formula: C22H41N3O2S
SMILES:   S(CCC(NC(=O)C1CCC(CC1)C)C(=O)NCCCN1CCCCC1C)C
InChI:   InChI=1/C22H41N3O2S/c1-17-8-10-19(11-9-17)21(26)24-20(12-16-28-3)22(27)23-13-6-15-25-14-5-4-7-18(25)2/h17-20H,4-16H2,1-3H3,(H,23,27)(H,24,26)/t17-,18-,19-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.2205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.655 g/mol  logS: -4.68009  SlogP: 3.4313  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0413999  Sterimol/B1: 2.49906  Sterimol/B2: 3.7922  Sterimol/B3: 4.29854
  Sterimol/B4: 9.02326  Sterimol/L: 22.3224 
 
 Surface and Volume Properties
  Accessible surface: 771.461  Positive charged surface: 580.068  Negative charged surface: 191.393  Volume: 433.25
  Hydrophobic surface: 625.633  Hydrophilic surface: 145.828
 
 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


MMs00958900
CHEMDIV-ZINC04872181