MMsINC Database Search


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MMsINC code: MMs02028010

Type: Neutral
Formula: C₂₀H₂₅N₃O₄S

SMILES:

S(=O)(=O)(N(CCCCC)C(=O)NC(=O)Nc1ccc(cc1)C)c1ccccc1

InChI:

InChI=1/C20H25N3O4S/c1-3-4-8-15-23(28(26,27)18-9-6-5-7-10-18)20(25)22-19(24)21-17-13-11-16(2)12-14-17/h5-7,9-14H,3-4,8,15H2,1-2H3,(H2,21,22,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.0553 kcal/mol

Physical Properties
Molecular Weight: 403.503 g/mol	logS: -5.63102	SlogP: 4.11762	Reactive groups: 0

Topological Properties
Globularity: 0.0944454	Sterimol/B1: 2.14194	Sterimol/B2: 3.07174	Sterimol/B3: 5.736
Sterimol/B4: 10.7789	Sterimol/L: 17.362

Surface and Volume Properties
Accessible surface: 686.984	Positive charged surface: 410.838	Negative charged surface: 276.146	Volume: 378.75
Hydrophobic surface: 539.86	Hydrophilic surface: 147.124

Pharmacophoric Properties
Hydrogen bond donors: 2	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.