MMsINC Database Search


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MMsINC code: MMs00103387

Type: Neutral
Formula: C₁₉H₁₈N₂OS

SMILES:

S(CC(=O)Nc1cccc(C)c1C)c1c2ncccc2ccc1

InChI:

InChI=1/C19H18N2OS/c1-13-6-3-9-16(14(13)2)21-18(22)12-23-17-10-4-7-15-8-5-11-20-19(15)17/h3-11H,12H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.996 kcal/mol

Physical Properties
Molecular Weight: 322.432 g/mol	logS: -5.62564	SlogP: 4.58244	Reactive groups: 0

Topological Properties
Globularity: 0.0123865	Sterimol/B1: 2.23174	Sterimol/B2: 3.13155	Sterimol/B3: 4.39232
Sterimol/B4: 5.27996	Sterimol/L: 18.5396

Surface and Volume Properties
Accessible surface: 576.56	Positive charged surface: 341.136	Negative charged surface: 230.306	Volume: 315.5
Hydrophobic surface: 498.096	Hydrophilic surface: 78.464

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.