MMsINC Database Search


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MMsINC code: MMs01053896

Type: Neutral
Formula: C₁₇H₁₆N₂O₃S₂

SMILES:

S(C)c1cc(NS(=O)(=O)c2ccc(cc2)-c2onc(c2)C)ccc1

InChI:

InChI=1/C17H16N2O3S2/c1-12-10-17(22-18-12)13-6-8-16(9-7-13)24(20,21)19-14-4-3-5-15(11-14)23-2/h3-11,19H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.0232 kcal/mol

Physical Properties
Molecular Weight: 360.458 g/mol	logS: -5.42304	SlogP: 4.17272	Reactive groups: 0

Topological Properties
Globularity: 0.104831	Sterimol/B1: 3.79509	Sterimol/B2: 3.99089	Sterimol/B3: 4.41286
Sterimol/B4: 8.50441	Sterimol/L: 15.4524

Surface and Volume Properties
Accessible surface: 591.823	Positive charged surface: 287.055	Negative charged surface: 304.768	Volume: 315.125
Hydrophobic surface: 443.314	Hydrophilic surface: 148.509

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.