MMsINC Database Search


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MMsINC code: MMs01140075

Type: Neutral
Formula: C₂₄H₂₂N₂O₂S

SMILES:

S(Cc1cc(ccc1)C(=O)NCCc1ccccc1)c1oc2c(n1)c(ccc2)C

InChI:

InChI=1/C24H22N2O2S/c1-17-7-5-12-21-22(17)26-24(28-21)29-16-19-10-6-11-20(15-19)23(27)25-14-13-18-8-3-2-4-9-18/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)=72.3148 kcal/mol

Physical Properties
Molecular Weight: 402.518 g/mol	logS: -7.5419	SlogP: 5.66739	Reactive groups: 0

Topological Properties
Globularity: 0.0370976	Sterimol/B1: 2.13171	Sterimol/B2: 2.37351	Sterimol/B3: 6.16524
Sterimol/B4: 7.73958	Sterimol/L: 23.1786

Surface and Volume Properties
Accessible surface: 725.931	Positive charged surface: 415.423	Negative charged surface: 310.508	Volume: 392.75
Hydrophobic surface: 608.268	Hydrophilic surface: 117.663

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.