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PUBCHEM-ZINC04799187

 MMsINC code: MMs03173154
Type: Neutral
Formula: C21H33N3O2S
SMILES:   S1CC(N(C1)C(=O)c1ccccc1C)C(=O)NC(CCCN(CC)CC)C
InChI:   InChI=1/C21H33N3O2S/c1-5-23(6-2)13-9-11-17(4)22-20(25)19-14-27-15-24(19)21(26)18-12-8-7-10-16(18)3/h7-8,10,12,17,19H,5-6,9,11,13-15H2,1-4H3,(H,22,25)/t17-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.192 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.58 g/mol  logS: -4.20079  SlogP: 3.13682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0391492  Sterimol/B1: 2.44753  Sterimol/B2: 4.49129  Sterimol/B3: 4.5142
  Sterimol/B4: 6.58004  Sterimol/L: 20.0631 
 
 Surface and Volume Properties
  Accessible surface: 697.028  Positive charged surface: 474.968  Negative charged surface: 222.059  Volume: 400
  Hydrophobic surface: 547.413  Hydrophilic surface: 149.615
 
 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


MMs03173155
PUBCHEM-ZINC04799187