MMsINC Database Search


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MMsINC code: MMs01199568

Type: Neutral
Formula: C₁₇H₂₀N₂OS

SMILES:

s1c2c(cc1)C(N(CC2)C(=O)N(C)C)c1ccc(cc1)C

InChI:

InChI=1/C17H20N2OS/c1-12-4-6-13(7-5-12)16-14-9-11-21-15(14)8-10-19(16)17(20)18(2)3/h4-7,9,11,16H,8,10H2,1-3H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.139 kcal/mol

Physical Properties
Molecular Weight: 300.426 g/mol	logS: -3.39261	SlogP: 3.78109	Reactive groups: 0

Topological Properties
Globularity: 0.191555	Sterimol/B1: 2.49838	Sterimol/B2: 3.7478	Sterimol/B3: 4.39404
Sterimol/B4: 9.09855	Sterimol/L: 13.2069

Surface and Volume Properties
Accessible surface: 517.664	Positive charged surface: 329.006	Negative charged surface: 188.657	Volume: 294.875
Hydrophobic surface: 487.932	Hydrophilic surface: 29.732

Pharmacophoric Properties
Hydrogen bond donors: 0	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.