MMsINC Database Search


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MMsINC code: MMs02059737

Type: Neutral
Formula: C₂₀H₂₄N₂O₃S

SMILES:

S(=O)(=O)(N1CCCC1CNC(=O)c1ccc(cc1)C)c1ccc(cc1)C

InChI:

InChI=1/C20H24N2O3S/c1-15-5-9-17(10-6-15)20(23)21-14-18-4-3-13-22(18)26(24,25)19-11-7-16(2)8-12-19/h5-12,18H,3-4,13-14H2,1-2H3,(H,21,23)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7372 kcal/mol

Physical Properties
Molecular Weight: 372.489 g/mol	logS: -4.73913	SlogP: 2.88654	Reactive groups: 0

Topological Properties
Globularity: 0.0516119	Sterimol/B1: 3.28472	Sterimol/B2: 4.69248	Sterimol/B3: 5.09071
Sterimol/B4: 7.11391	Sterimol/L: 17.0543

Surface and Volume Properties
Accessible surface: 635.217	Positive charged surface: 381.758	Negative charged surface: 253.459	Volume: 357.5
Hydrophobic surface: 545.836	Hydrophilic surface: 89.381

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.