MMsINC Database Search


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MMsINC code: MMs00424470

Type: Neutral
Formula: C₂₀H₂₃N₃O₄S

SMILES:

S(=O)(=O)(N(CCCC(=O)N1CC(=O)Nc2c1cccc2)c1cc(ccc1)C)C

InChI:

InChI=1/C20H23N3O4S/c1-15-7-5-8-16(13-15)23(28(2,26)27)12-6-11-20(25)22-14-19(24)21-17-9-3-4-10-18(17)22/h3-5,7-10,13H,6,11-12,14H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.5299 kcal/mol

Physical Properties
Molecular Weight: 401.487 g/mol	logS: -4.09742	SlogP: 2.52652	Reactive groups: 0

Topological Properties
Globularity: 0.104976	Sterimol/B1: 2.23777	Sterimol/B2: 3.30572	Sterimol/B3: 6.98637
Sterimol/B4: 6.99826	Sterimol/L: 17.3043

Surface and Volume Properties
Accessible surface: 661.607	Positive charged surface: 391.295	Negative charged surface: 270.312	Volume: 370
Hydrophobic surface: 506.02	Hydrophilic surface: 155.587

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.