MMsINC Database Search


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MMsINC code: MMs00886080

Type: Neutral
Formula: C₁₈H₁₈N₂OS

SMILES:

S(CCNC(=O)c1cc(ccc1)C)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C18H18N2OS/c1-13-5-4-6-14(11-13)18(21)19-9-10-22-17-12-20-16-8-3-2-7-15(16)17/h2-8,11-12,20H,9-10H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6767 kcal/mol

Physical Properties
Molecular Weight: 310.421 g/mol	logS: -5.11057	SlogP: 3.99842	Reactive groups: 0

Topological Properties
Globularity: 0.0041996	Sterimol/B1: 2.37342	Sterimol/B2: 2.51234	Sterimol/B3: 3.23927
Sterimol/B4: 5.24108	Sterimol/L: 20.3934

Surface and Volume Properties
Accessible surface: 593.117	Positive charged surface: 329.614	Negative charged surface: 257.968	Volume: 306.375
Hydrophobic surface: 472.743	Hydrophilic surface: 120.374

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.