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PUBCHEM-ZINC06388587

 MMsINC code: MMs03701350
Type: Neutral
Formula: C20H31N3O3S
SMILES:   S=C(N(CC1OCCC1)C1CCN(CC1)C)Nc1ccc(OC)cc1OC
InChI:   InChI=1/C20H31N3O3S/c1-22-10-8-15(9-11-22)23(14-17-5-4-12-26-17)20(27)21-18-7-6-16(24-2)13-19(18)25-3/h6-7,13,15,17H,4-5,8-12,14H2,1-3H3,(H,21,27)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.552 g/mol  logS: -4.02183  SlogP: 2.9758  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14582  Sterimol/B1: 2.67702  Sterimol/B2: 4.4878  Sterimol/B3: 4.96906
  Sterimol/B4: 8.77787  Sterimol/L: 17.6136 
 
 Surface and Volume Properties
  Accessible surface: 679.101  Positive charged surface: 561.254  Negative charged surface: 117.847  Volume: 386.75
  Hydrophobic surface: 615.582  Hydrophilic surface: 63.519
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03701351
PUBCHEM-ZINC06388587