MMsINC Database Search


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MMsINC code: MMs02058627

Type: Neutral
Formula: C₁₉H₁₇NO₃S₂

SMILES:

s1cccc1C(S(=O)(=O)c1ccccc1)CNC(=O)c1ccccc1

InChI:

InChI=1/C19H17NO3S2/c21-19(15-8-3-1-4-9-15)20-14-18(17-12-7-13-24-17)25(22,23)16-10-5-2-6-11-16/h1-13,18H,14H2,(H,20,21)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.187 kcal/mol

Physical Properties
Molecular Weight: 371.481 g/mol	logS: -5.04061	SlogP: 3.7886	Reactive groups: 0

Topological Properties
Globularity: 0.0507373	Sterimol/B1: 3.62801	Sterimol/B2: 4.12141	Sterimol/B3: 4.28976
Sterimol/B4: 6.63474	Sterimol/L: 16.1097

Surface and Volume Properties
Accessible surface: 591.22	Positive charged surface: 292.177	Negative charged surface: 299.043	Volume: 334.625
Hydrophobic surface: 512.993	Hydrophilic surface: 78.227

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.