MMsINC Database Search


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MMsINC code: MMs00976354

Type: Neutral
Formula: C₂₁H₂₄N₂O₄S

SMILES:

S(=O)(=O)(CCC(=O)Nc1cc(ccc1C)C)c1cc2CCN(c2cc1)C(=O)C

InChI:

InChI=1/C21H24N2O4S/c1-14-4-5-15(2)19(12-14)22-21(25)9-11-28(26,27)18-6-7-20-17(13-18)8-10-23(20)16(3)24/h4-7,12-13H,8-11H2,1-3H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.245 kcal/mol

Physical Properties
Molecular Weight: 400.499 g/mol	logS: -4.32564	SlogP: 3.01491	Reactive groups: 0

Topological Properties
Globularity: 0.0475282	Sterimol/B1: 2.03087	Sterimol/B2: 4.12285	Sterimol/B3: 4.27769
Sterimol/B4: 8.93838	Sterimol/L: 20.2525

Surface and Volume Properties
Accessible surface: 688.243	Positive charged surface: 415.466	Negative charged surface: 272.777	Volume: 372.375
Hydrophobic surface: 563.707	Hydrophilic surface: 124.536

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.