MMsINC Database Search


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MMsINC code: MMs01365619

Type: Neutral
Formula: C₁₇H₁₈N₂OS

SMILES:

S=C(Nc1c(cccc1C)C)Nc1cc(ccc1)C(=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.578 kcal/mol

Physical Properties
Molecular Weight: 298.41 g/mol	logS: -5.1019	SlogP: 4.31494	Reactive groups: 0

Topological Properties
Globularity: 0.076088	Sterimol/B1: 2.14899	Sterimol/B2: 2.86809	Sterimol/B3: 4.678
Sterimol/B4: 7.10029	Sterimol/L: 16.242

Surface and Volume Properties
Accessible surface: 543.302	Positive charged surface: 310.386	Negative charged surface: 232.916	Volume: 292.625
Hydrophobic surface: 438.202	Hydrophilic surface: 105.1

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.