MMsINC Database Search


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MMsINC code: MMs00249377

Type: Neutral
Formula: C₁₉H₂₁N₃O₄S₂

SMILES:

S(=O)(=O)(N1CCCC1)c1ccc(S(=O)(=O)n2c3cc(C)c(cc3nc2)C)cc1

InChI:

InChI=1/C19H21N3O4S2/c1-14-11-18-19(12-15(14)2)22(13-20-18)28(25,26)17-7-5-16(6-8-17)27(23,24)21-9-3-4-10-21/h5-8,11-13H,3-4,9-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6538 kcal/mol

Physical Properties
Molecular Weight: 419.526 g/mol	logS: -5.15932	SlogP: 2.67464	Reactive groups: 0

Topological Properties
Globularity: 0.0688315	Sterimol/B1: 2.90378	Sterimol/B2: 3.78611	Sterimol/B3: 5.368
Sterimol/B4: 7.62375	Sterimol/L: 17.4911

Surface and Volume Properties
Accessible surface: 635.588	Positive charged surface: 362.215	Negative charged surface: 273.374	Volume: 363.5
Hydrophobic surface: 489.068	Hydrophilic surface: 146.52

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.