MMsINC Database Search


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MMsINC code: MMs00886083

Type: Neutral
Formula: C₁₉H₂₁N₃O₃S₂

SMILES:

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

InChI:

InChI=1/C19H21N3O3S2/c1-22(2)27(24,25)15-9-7-14(8-10-15)19(23)20-11-12-26-18-13-21-17-6-4-3-5-16(17)18/h3-10,13,21H,11-12H2,1-2H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.1734 kcal/mol

Physical Properties
Molecular Weight: 403.527 g/mol	logS: -4.55021	SlogP: 2.9403	Reactive groups: 0

Topological Properties
Globularity: 0.018351	Sterimol/B1: 2.1444	Sterimol/B2: 2.91463	Sterimol/B3: 4.51229
Sterimol/B4: 7.19983	Sterimol/L: 22.2366

Surface and Volume Properties
Accessible surface: 678.91	Positive charged surface: 407.066	Negative charged surface: 266.556	Volume: 366.125
Hydrophobic surface: 502.009	Hydrophilic surface: 176.901

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.