MMsINC Database Search


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MMsINC code: MMs02150043

Type: Neutral
Formula: C₁₈H₁₇N₃O₂S₂

SMILES:

S1CCn2cc(nc12)-c1ccc(NS(=O)(=O)c2ccc(cc2)C)cc1

InChI:

InChI=1/C18H17N3O2S2/c1-13-2-8-16(9-3-13)25(22,23)20-15-6-4-14(5-7-15)17-12-21-10-11-24-18(21)19-17/h2-9,12,20H,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5633 kcal/mol

Physical Properties
Molecular Weight: 371.485 g/mol	logS: -6.18603	SlogP: 4.03142	Reactive groups: 0

Topological Properties
Globularity: 0.0624209	Sterimol/B1: 2.08055	Sterimol/B2: 3.40615	Sterimol/B3: 3.83083
Sterimol/B4: 8.38429	Sterimol/L: 16.639

Surface and Volume Properties
Accessible surface: 602.905	Positive charged surface: 342.083	Negative charged surface: 260.822	Volume: 333.625
Hydrophobic surface: 428.923	Hydrophilic surface: 173.982

Pharmacophoric Properties
Hydrogen bond donors: 1	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.