MMsINC Database Search


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MMsINC code: MMs00620308

Type: Neutral
Formula: C₁₇H₁₈N₂OS

SMILES:

S=C(Nc1ccc(cc1)CC)NC(=O)c1cc(ccc1)C

InChI:

InChI=1/C17H18N2OS/c1-3-13-7-9-15(10-8-13)18-17(21)19-16(20)14-6-4-5-12(2)11-14/h4-11H,3H2,1-2H3,(H2,18,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.363 kcal/mol

Physical Properties
Molecular Weight: 298.41 g/mol	logS: -6.28142	SlogP: 3.68419	Reactive groups: 0

Topological Properties
Globularity: 0.0188408	Sterimol/B1: 2.41004	Sterimol/B2: 3.65352	Sterimol/B3: 3.83447
Sterimol/B4: 4.44547	Sterimol/L: 19.2284

Surface and Volume Properties
Accessible surface: 562.595	Positive charged surface: 324.794	Negative charged surface: 237.801	Volume: 295.5
Hydrophobic surface: 430.729	Hydrophilic surface: 131.866

Pharmacophoric Properties
Hydrogen bond donors: 2	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.