MMsINC Database Search


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MMsINC code: MMs00332116

Type: Neutral
Formula: C₁₈H₁₇NO₄S

SMILES:

S1(=O)(=O)CC(NC(=O)c2ccccc2C(=O)c2ccccc2)CC1

InChI:

InChI=1/C18H17NO4S/c20-17(13-6-2-1-3-7-13)15-8-4-5-9-16(15)18(21)19-14-10-11-24(22,23)12-14/h1-9,14H,10-12H2,(H,19,21)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.0581 kcal/mol

Physical Properties
Molecular Weight: 343.403 g/mol	logS: -4.0656	SlogP: 1.8345	Reactive groups: 0

Topological Properties
Globularity: 0.135579	Sterimol/B1: 2.44067	Sterimol/B2: 3.23361	Sterimol/B3: 5.13256
Sterimol/B4: 9.68279	Sterimol/L: 13.1639

Surface and Volume Properties
Accessible surface: 561.172	Positive charged surface: 296.339	Negative charged surface: 264.833	Volume: 309.125
Hydrophobic surface: 436.637	Hydrophilic surface: 124.535

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.