MMsINC Database Search


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MMsINC code: MMs01238539

Type: Neutral
Formula: C₁₆H₁₅N₃O₃S₂

SMILES:

S(C#N)c1ccc(NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc1

InChI:

InChI=1/C16H15N3O3S2/c1-19(2)24(21,22)15-9-3-12(4-10-15)16(20)18-13-5-7-14(8-6-13)23-11-17/h3-10H,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2413 kcal/mol

Physical Properties
Molecular Weight: 361.446 g/mol	logS: -4.72316	SlogP: 2.76238	Reactive groups: 0

Topological Properties
Globularity: 0.039354	Sterimol/B1: 2.49566	Sterimol/B2: 3.50956	Sterimol/B3: 4.26943
Sterimol/B4: 6.06284	Sterimol/L: 18.7597

Surface and Volume Properties
Accessible surface: 587.318	Positive charged surface: 311.716	Negative charged surface: 275.602	Volume: 316.25
Hydrophobic surface: 416.238	Hydrophilic surface: 171.08

Pharmacophoric Properties
Hydrogen bond donors: 1	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.