MMsINC Database Search


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MMsINC code: MMs01016815

Type: Neutral
Formula: C₂₄H₂₄N₂O₃S

SMILES:

S(=O)(=O)(N1CCc2cc(ccc12)C(=O)NCCc1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C24H24N2O3S/c1-18-7-10-22(11-8-18)30(28,29)26-16-14-20-17-21(9-12-23(20)26)24(27)25-15-13-19-5-3-2-4-6-19/h2-12,17H,13-16H2,1H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.8604 kcal/mol

Physical Properties
Molecular Weight: 420.533 g/mol	logS: -5.75559	SlogP: 3.71886	Reactive groups: 0

Topological Properties
Globularity: 0.0428368	Sterimol/B1: 2.15466	Sterimol/B2: 2.86181	Sterimol/B3: 5.42261
Sterimol/B4: 9.56677	Sterimol/L: 20.8274

Surface and Volume Properties
Accessible surface: 717.504	Positive charged surface: 409.73	Negative charged surface: 307.775	Volume: 400.375
Hydrophobic surface: 620.322	Hydrophilic surface: 97.182

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.