MMsINC Database Search


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MMsINC code: MMs00886084

Type: Neutral
Formula: C₂₁H₂₅N₃O₃S₂

SMILES:

S(CCNC(=O)c1ccc(S(=O)(=O)N(CC)CC)cc1)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C21H25N3O3S2/c1-3-24(4-2)29(26,27)17-11-9-16(10-12-17)21(25)22-13-14-28-20-15-23-19-8-6-5-7-18(19)20/h5-12,15,23H,3-4,13-14H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9816 kcal/mol

Physical Properties
Molecular Weight: 431.581 g/mol	logS: -5.20463	SlogP: 3.7205	Reactive groups: 0

Topological Properties
Globularity: 0.0215165	Sterimol/B1: 2.41482	Sterimol/B2: 2.53927	Sterimol/B3: 5.31841
Sterimol/B4: 7.22866	Sterimol/L: 23.2513

Surface and Volume Properties
Accessible surface: 719.093	Positive charged surface: 410.045	Negative charged surface: 303.934	Volume: 401
Hydrophobic surface: 503.937	Hydrophilic surface: 215.156

Pharmacophoric Properties
Hydrogen bond donors: 2	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.