MMsINC Database Search


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MMsINC code: MMs00072536

Type: Neutral
Formula: C₁₈H₁₈N₂O₂S

SMILES:

s1cccc1C(NC(=O)CCC)c1ccc2c(nccc2)c1O

InChI:

InChI=1/C18H18N2O2S/c1-2-5-15(21)20-17(14-7-4-11-23-14)13-9-8-12-6-3-10-19-16(12)18(13)22/h3-4,6-11,17,22H,2,5H2,1H3,(H,20,21)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.8919 kcal/mol

Physical Properties
Molecular Weight: 326.42 g/mol	logS: -4.05652	SlogP: 4.1031	Reactive groups: 0

Topological Properties
Globularity: 0.100433	Sterimol/B1: 2.53265	Sterimol/B2: 3.62402	Sterimol/B3: 4.27825
Sterimol/B4: 8.46128	Sterimol/L: 16.6928

Surface and Volume Properties
Accessible surface: 573.674	Positive charged surface: 345.887	Negative charged surface: 222.81	Volume: 311
Hydrophobic surface: 469.665	Hydrophilic surface: 104.009

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: no related molecules available.