MMsINC Database Search


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MMsINC code: MMs01166801

Type: Neutral
Formula: C₂₄H₂₂N₂O₂S

SMILES:

S(Cc1ccc(cc1)C(=O)NCCc1ccccc1)c1oc2c(n1)cc(cc2)C

InChI:

InChI=1/C24H22N2O2S/c1-17-7-12-22-21(15-17)26-24(28-22)29-16-19-8-10-20(11-9-19)23(27)25-14-13-18-5-3-2-4-6-18/h2-12,15H,13-14,16H2,1H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1421 kcal/mol

Physical Properties
Molecular Weight: 402.518 g/mol	logS: -7.85535	SlogP: 5.66739	Reactive groups: 0

Topological Properties
Globularity: 0.0210386	Sterimol/B1: 2.73822	Sterimol/B2: 3.19176	Sterimol/B3: 3.8881
Sterimol/B4: 4.67552	Sterimol/L: 25.7394

Surface and Volume Properties
Accessible surface: 740.418	Positive charged surface: 414.776	Negative charged surface: 325.641	Volume: 392.25
Hydrophobic surface: 611.689	Hydrophilic surface: 128.729

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.