MMsINC Database Search


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MMsINC code: MMs01478331

Type: Neutral
Formula: C₁₈H₁₈N₂O₃S

SMILES:

S(CC(=O)NCCc1ccc(OC)cc1)c1oc2c(n1)cccc2

InChI:

InChI=1/C18H18N2O3S/c1-22-14-8-6-13(7-9-14)10-11-19-17(21)12-24-18-20-15-4-2-3-5-16(15)23-18/h2-9H,10-12H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1362 kcal/mol

Physical Properties
Molecular Weight: 342.419 g/mol	logS: -5.69035	SlogP: 3.28737	Reactive groups: 0

Topological Properties
Globularity: 0.0234961	Sterimol/B1: 2.75534	Sterimol/B2: 3.32701	Sterimol/B3: 4.50322
Sterimol/B4: 4.58911	Sterimol/L: 22.8505

Surface and Volume Properties
Accessible surface: 637.861	Positive charged surface: 397.523	Negative charged surface: 240.338	Volume: 322.25
Hydrophobic surface: 496.3	Hydrophilic surface: 141.561

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.