MMsINC Database Search


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MMsINC code: MMs03707264

Type: Neutral
Formula: C₁₅H₁₆N₂OS

SMILES:

S(Cc1ccccc1)CC(=O)NCc1ncccc1

InChI:

InChI=1/C15H16N2OS/c18-15(17-10-14-8-4-5-9-16-14)12-19-11-13-6-2-1-3-7-13/h1-9H,10-12H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.2051 kcal/mol

Physical Properties
Molecular Weight: 272.372 g/mol	logS: -3.18557	SlogP: 3.164	Reactive groups: 0

Topological Properties
Globularity: 0.0314966	Sterimol/B1: 3.06234	Sterimol/B2: 3.59358	Sterimol/B3: 3.66094
Sterimol/B4: 3.93042	Sterimol/L: 18.9403

Surface and Volume Properties
Accessible surface: 551.391	Positive charged surface: 343.819	Negative charged surface: 207.572	Volume: 268.25
Hydrophobic surface: 450.435	Hydrophilic surface: 100.956

Pharmacophoric Properties
Hydrogen bond donors: 1	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.