MMsINC Database Search


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MMsINC code: MMs01544837

Type: Neutral
Formula: C₁₉H₁₈N₂OS

SMILES:

S(CC=C)C1=Nc2c(cccc2)C(=O)N1Cc1ccc(cc1)C

InChI:

InChI=1/C19H18N2OS/c1-3-12-23-19-20-17-7-5-4-6-16(17)18(22)21(19)13-15-10-8-14(2)9-11-15/h3-11H,1,12-13H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.3042 kcal/mol

Physical Properties
Molecular Weight: 322.432 g/mol	logS: -5.87135	SlogP: 4.82412	Reactive groups: 0

Topological Properties
Globularity: 0.147921	Sterimol/B1: 2.20963	Sterimol/B2: 4.54836	Sterimol/B3: 5.74996
Sterimol/B4: 8.71242	Sterimol/L: 14.7197

Surface and Volume Properties
Accessible surface: 583.733	Positive charged surface: 338.952	Negative charged surface: 244.782	Volume: 316.5
Hydrophobic surface: 471.111	Hydrophilic surface: 112.622

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.