MMsINC Database Search


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MMsINC code: MMs01028293

Type: Neutral
Formula: C₁₈H₁₈N₂O₂S

SMILES:

S1N(C(C(=O)N(Cc2ccccc2)C)C)C(=O)c2c1cccc2

InChI:

InChI=1/C18H18N2O2S/c1-13(17(21)19(2)12-14-8-4-3-5-9-14)20-18(22)15-10-6-7-11-16(15)23-20/h3-11,13H,12H2,1-2H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.2877 kcal/mol

Physical Properties
Molecular Weight: 326.42 g/mol	logS: -4.86887	SlogP: 3.463	Reactive groups: 0

Topological Properties
Globularity: 0.0723977	Sterimol/B1: 2.19824	Sterimol/B2: 3.69498	Sterimol/B3: 5.7705
Sterimol/B4: 6.30532	Sterimol/L: 16.6953

Surface and Volume Properties
Accessible surface: 556.97	Positive charged surface: 324.594	Negative charged surface: 232.376	Volume: 311.375
Hydrophobic surface: 492.979	Hydrophilic surface: 63.991

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.