MMsINC Database Search


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MMsINC code: MMs00836041

Type: Neutral
Formula: C₁₄H₁₂N₂OS

SMILES:

S1CC(=O)N(C1c1ncccc1)c1ccccc1

InChI:

InChI=1/C14H12N2OS/c17-13-10-18-14(12-8-4-5-9-15-12)16(13)11-6-2-1-3-7-11/h1-9,14H,10H2/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.3002 kcal/mol

Physical Properties
Molecular Weight: 256.329 g/mol	logS: -3.16511	SlogP: 2.9557	Reactive groups: 0

Topological Properties
Globularity: 0.205757	Sterimol/B1: 3.59435	Sterimol/B2: 3.67748	Sterimol/B3: 4.08888
Sterimol/B4: 7.01862	Sterimol/L: 11.4355

Surface and Volume Properties
Accessible surface: 447.283	Positive charged surface: 269.76	Negative charged surface: 177.523	Volume: 238.5
Hydrophobic surface: 375.618	Hydrophilic surface: 71.665

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.