MMsINC Database Search


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MMsINC code: MMs03394691

Type: Neutral
Formula: C₁₉H₂₀N₂O₂S

SMILES:

S1C(Cc2ccc(OC)cc2)C(=O)N=C1Nc1cc(C)c(cc1)C

InChI:

InChI=1/C19H20N2O2S/c1-12-4-7-15(10-13(12)2)20-19-21-18(22)17(24-19)11-14-5-8-16(23-3)9-6-14/h4-10,17H,11H2,1-3H3,(H,20,21,22)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0216 kcal/mol

Physical Properties
Molecular Weight: 340.447 g/mol	logS: -6.09332	SlogP: 3.96461	Reactive groups: 0

Topological Properties
Globularity: 0.0246813	Sterimol/B1: 2.95835	Sterimol/B2: 3.44416	Sterimol/B3: 3.57169
Sterimol/B4: 4.90408	Sterimol/L: 19.9013

Surface and Volume Properties
Accessible surface: 613.482	Positive charged surface: 375.812	Negative charged surface: 237.669	Volume: 326.375
Hydrophobic surface: 495.455	Hydrophilic surface: 118.027

Pharmacophoric Properties
Hydrogen bond donors: 1	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.