MMsINC Database Search


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MMsINC code: MMs02058674

Type: Neutral
Formula: C₁₈H₁₇NO₃S₃

SMILES:

s1cccc1C(S(=O)(=O)c1ccc(cc1)C)CNC(=O)c1sccc1

InChI:

InChI=1/C18H17NO3S3/c1-13-6-8-14(9-7-13)25(21,22)17(15-4-2-10-23-15)12-19-18(20)16-5-3-11-24-16/h2-11,17H,12H2,1H3,(H,19,20)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3012 kcal/mol

Physical Properties
Molecular Weight: 391.536 g/mol	logS: -5.3212	SlogP: 4.15852	Reactive groups: 0

Topological Properties
Globularity: 0.0508479	Sterimol/B1: 2.43449	Sterimol/B2: 3.43583	Sterimol/B3: 4.30438
Sterimol/B4: 8.59128	Sterimol/L: 17.3883

Surface and Volume Properties
Accessible surface: 609.391	Positive charged surface: 290.207	Negative charged surface: 319.184	Volume: 340.375
Hydrophobic surface: 529.663	Hydrophilic surface: 79.728

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.