MMsINC Database Search


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MMsINC code: MMs01412230

Type: Neutral
Formula: C₁₉H₁₇N₃O₃S₂

SMILES:

s1c2cc(S(=O)(=O)C)ccc2nc1NC(=O)CCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C19H17N3O3S2/c1-27(24,25)13-7-8-16-17(10-13)26-19(21-16)22-18(23)9-6-12-11-20-15-5-3-2-4-14(12)15/h2-5,7-8,10-11,20H,6,9H2,1H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0814 kcal/mol

Physical Properties
Molecular Weight: 399.495 g/mol	logS: -5.0157	SlogP: 3.75237	Reactive groups: 0

Topological Properties
Globularity: 0.0338129	Sterimol/B1: 3.43835	Sterimol/B2: 3.66731	Sterimol/B3: 4.59616
Sterimol/B4: 6.0803	Sterimol/L: 21.0062

Surface and Volume Properties
Accessible surface: 647.592	Positive charged surface: 342.683	Negative charged surface: 300.429	Volume: 349.875
Hydrophobic surface: 458.833	Hydrophilic surface: 188.759

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.