MMsINC Database Search


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MMsINC code: MMs02713022

Type: Neutral
Formula: C₁₉H₂₂N₂OS

SMILES:

S=C(Nc1cc(ccc1)C(=O)C)Nc1ccc(cc1)C(CC)C

InChI:

InChI=1/C19H22N2OS/c1-4-13(2)15-8-10-17(11-9-15)20-19(23)21-18-7-5-6-16(12-18)14(3)22/h5-13H,4H2,1-3H3,(H2,20,21,23)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.056 kcal/mol

Physical Properties
Molecular Weight: 326.464 g/mol	logS: -6.80054	SlogP: 5.2116	Reactive groups: 0

Topological Properties
Globularity: 0.038905	Sterimol/B1: 2.52087	Sterimol/B2: 3.44362	Sterimol/B3: 4.85379
Sterimol/B4: 6.17032	Sterimol/L: 17.485

Surface and Volume Properties
Accessible surface: 599.747	Positive charged surface: 360.07	Negative charged surface: 239.677	Volume: 327.25
Hydrophobic surface: 437.547	Hydrophilic surface: 162.2

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