MMsINC Database Search


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MMsINC code: MMs00212154

Type: Neutral
Formula: C₁₉H₂₃N₃O₅S₂

SMILES:

S(=O)(=O)(N1CCN(S(=O)(=O)Cc2ccccc2)CC1)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C19H23N3O5S2/c1-16(23)20-18-7-9-19(10-8-18)29(26,27)22-13-11-21(12-14-22)28(24,25)15-17-5-3-2-4-6-17/h2-10H,11-15H2,1H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3148 kcal/mol

Physical Properties
Molecular Weight: 437.541 g/mol	logS: -3.30867	SlogP: 1.7477	Reactive groups: 0

Topological Properties
Globularity: 0.0558898	Sterimol/B1: 2.75447	Sterimol/B2: 2.83831	Sterimol/B3: 5.91997
Sterimol/B4: 6.09875	Sterimol/L: 21.9455

Surface and Volume Properties
Accessible surface: 680.596	Positive charged surface: 404.944	Negative charged surface: 275.652	Volume: 381
Hydrophobic surface: 530.1	Hydrophilic surface: 150.496

Pharmacophoric Properties
Hydrogen bond donors: 1	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.