MMsINC Database Search


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MMsINC code: MMs01027111

Type: Neutral
Formula: C₂₄H₂₂N₂OS

SMILES:

S(c1c2c([nH]c1C(=O)NCc1ccc(cc1)C)cccc2)c1ccc(cc1)C

InChI:

InChI=1/C24H22N2OS/c1-16-7-11-18(12-8-16)15-25-24(27)22-23(20-5-3-4-6-21(20)26-22)28-19-13-9-17(2)10-14-19/h3-14,26H,15H2,1-2H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4363 kcal/mol

Physical Properties
Molecular Weight: 386.519 g/mol	logS: -7.53483	SlogP: 6.13234	Reactive groups: 0

Topological Properties
Globularity: 0.0963924	Sterimol/B1: 2.97707	Sterimol/B2: 5.5654	Sterimol/B3: 5.69398
Sterimol/B4: 7.47972	Sterimol/L: 17.3071

Surface and Volume Properties
Accessible surface: 693.637	Positive charged surface: 386.463	Negative charged surface: 304.109	Volume: 385.25
Hydrophobic surface: 637.139	Hydrophilic surface: 56.498

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.