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PUBCHEM-ZINC06712467

 MMsINC code: MMs03846921
Type: Neutral
Formula: C20H29N3O3S
SMILES:   S=C(N(CC1OCCC1)C1CCN(CC1)C)Nc1ccccc1C(OC)=O
InChI:   InChI=1/C20H29N3O3S/c1-22-11-9-15(10-12-22)23(14-16-6-5-13-26-16)20(27)21-18-8-4-3-7-17(18)19(24)25-2/h3-4,7-8,15-16H,5-6,9-14H2,1-2H3,(H,21,27)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.536 g/mol  logS: -4.3028  SlogP: 2.7452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.209386  Sterimol/B1: 3.76402  Sterimol/B2: 4.66862  Sterimol/B3: 5.30791
  Sterimol/B4: 7.75613  Sterimol/L: 15.8215 
 
 Surface and Volume Properties
  Accessible surface: 662.866  Positive charged surface: 518.405  Negative charged surface: 144.46  Volume: 383.625
  Hydrophobic surface: 590.824  Hydrophilic surface: 72.042
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs03846922
PUBCHEM-ZINC06712467