MMsINC Database Search


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MMsINC code: MMs00995034

Type: Neutral
Formula: C₁₈H₁₅NO₃S₂

SMILES:

s1cccc1CNC(=O)c1ccc(S(=O)(=O)c2ccccc2)cc1

InChI:

InChI=1/C18H15NO3S2/c20-18(19-13-15-5-4-12-23-15)14-8-10-17(11-9-14)24(21,22)16-6-2-1-3-7-16/h1-12H,13H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8306 kcal/mol

Physical Properties
Molecular Weight: 357.454 g/mol	logS: -5.07013	SlogP: 3.7773	Reactive groups: 0

Topological Properties
Globularity: 0.0727069	Sterimol/B1: 2.3637	Sterimol/B2: 3.15974	Sterimol/B3: 5.98216
Sterimol/B4: 6.51369	Sterimol/L: 16.9596

Surface and Volume Properties
Accessible surface: 596.607	Positive charged surface: 265.668	Negative charged surface: 330.939	Volume: 316.75
Hydrophobic surface: 492.089	Hydrophilic surface: 104.518

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.