MMsINC Database Search


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MMsINC code: MMs02017521

Type: Neutral
Formula: C₂₄H₂₂N₂OS

SMILES:

S(Cc1ccccc1)C1=NCCN1C(=O)Cc1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C24H22N2OS/c27-23(17-19-11-13-22(14-12-19)21-9-5-2-6-10-21)26-16-15-25-24(26)28-18-20-7-3-1-4-8-20/h1-14H,15-18H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.685 kcal/mol

Physical Properties
Molecular Weight: 386.519 g/mol	logS: -7.35953	SlogP: 5.29407	Reactive groups: 0

Topological Properties
Globularity: 0.0713538	Sterimol/B1: 2.54208	Sterimol/B2: 3.62783	Sterimol/B3: 3.62789
Sterimol/B4: 10.3273	Sterimol/L: 18.2796

Surface and Volume Properties
Accessible surface: 690.261	Positive charged surface: 405.536	Negative charged surface: 274.368	Volume: 381.5
Hydrophobic surface: 628.459	Hydrophilic surface: 61.802

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.