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PUBCHEM-ZINC02021873

 MMsINC code: MMs02856928
Type: Neutral
Formula: C18H21NOS
SMILES:   S1c2c(Oc3c(cccc3)C1CCCN(C)C)cccc2
InChI:   InChI=1/C18H21NOS/c1-19(2)13-7-12-17-14-8-3-4-9-15(14)20-16-10-5-6-11-18(16)21-17/h3-6,8-11,17H,7,12-13H2,1-2H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.8009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.438 g/mol  logS: -4.61282  SlogP: 5.063  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0445994  Sterimol/B1: 2.47385  Sterimol/B2: 3.43593  Sterimol/B3: 5.89896
  Sterimol/B4: 6.13153  Sterimol/L: 15.1063 
 
 Surface and Volume Properties
  Accessible surface: 552.914  Positive charged surface: 382.693  Negative charged surface: 170.221  Volume: 302.375
  Hydrophobic surface: 528.424  Hydrophilic surface: 24.49
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02856929
PUBCHEM-ZINC02021873