MMsINC Database Search


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MMsINC code: MMs01629865

Type: Neutral
Formula: C₂₀H₂₄N₂O₃S

SMILES:

S(=O)(=O)(N1CCCCC1)c1ccc(NC(=O)c2cc(ccc2C)C)cc1

InChI:

InChI=1/C20H24N2O3S/c1-15-6-7-16(2)19(14-15)20(23)21-17-8-10-18(11-9-17)26(24,25)22-12-4-3-5-13-22/h6-11,14H,3-5,12-13H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3153 kcal/mol

Physical Properties
Molecular Weight: 372.489 g/mol	logS: -4.97042	SlogP: 3.73034	Reactive groups: 0

Topological Properties
Globularity: 0.0480075	Sterimol/B1: 2.04457	Sterimol/B2: 3.18445	Sterimol/B3: 5.09092
Sterimol/B4: 7.58606	Sterimol/L: 18.8558

Surface and Volume Properties
Accessible surface: 636.373	Positive charged surface: 400.518	Negative charged surface: 235.855	Volume: 352.75
Hydrophobic surface: 557.781	Hydrophilic surface: 78.592

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.