MMsINC Database Search


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MMsINC code: MMs01052031

Type: Neutral
Formula: C₁₇H₁₈N₂OS

SMILES:

S1c2c(N(CC1C)C(=O)Nc1cc(ccc1)C)cccc2

InChI:

InChI=1/C17H18N2OS/c1-12-6-5-7-14(10-12)18-17(20)19-11-13(2)21-16-9-4-3-8-15(16)19/h3-10,13H,11H2,1-2H3,(H,18,20)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.1719 kcal/mol

Physical Properties
Molecular Weight: 298.41 g/mol	logS: -5.11743	SlogP: 4.52772	Reactive groups: 0

Topological Properties
Globularity: 0.0292699	Sterimol/B1: 2.57014	Sterimol/B2: 3.7454	Sterimol/B3: 4.75343
Sterimol/B4: 6.45046	Sterimol/L: 15.3765

Surface and Volume Properties
Accessible surface: 535.224	Positive charged surface: 316.626	Negative charged surface: 218.598	Volume: 287.75
Hydrophobic surface: 456.145	Hydrophilic surface: 79.079

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.