MMsINC Database Search


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MMsINC code: MMs02126150

Type: Neutral
Formula: C₁₆H₁₈N₂OS

SMILES:

s1cccc1COc1cc2c([nH]cc2CC(N)C)cc1

InChI:

InChI=1/C16H18N2OS/c1-11(17)7-12-9-18-16-5-4-13(8-15(12)16)19-10-14-3-2-6-20-14/h2-6,8-9,11,18H,7,10,17H2,1H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.0403 kcal/mol

Physical Properties
Molecular Weight: 286.399 g/mol	logS: -3.35333	SlogP: 3.96447	Reactive groups: 0

Topological Properties
Globularity: 0.0475973	Sterimol/B1: 2.05285	Sterimol/B2: 3.19519	Sterimol/B3: 3.88001
Sterimol/B4: 8.32901	Sterimol/L: 15.363

Surface and Volume Properties
Accessible surface: 547.994	Positive charged surface: 322.858	Negative charged surface: 220.865	Volume: 280.5
Hydrophobic surface: 420.875	Hydrophilic surface: 127.119

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02126151
LOPAC-ZINC03995822