MMsINC Database Search


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MMsINC code: MMs02058628

Type: Neutral
Formula: C₂₀H₁₉NO₃S₂

SMILES:

s1cccc1C(S(=O)(=O)c1ccccc1)CNC(=O)c1cc(ccc1)C

InChI:

InChI=1/C20H19NO3S2/c1-15-7-5-8-16(13-15)20(22)21-14-19(18-11-6-12-25-18)26(23,24)17-9-3-2-4-10-17/h2-13,19H,14H2,1H3,(H,21,22)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6255 kcal/mol

Physical Properties
Molecular Weight: 385.508 g/mol	logS: -5.51453	SlogP: 4.09702	Reactive groups: 0

Topological Properties
Globularity: 0.0424034	Sterimol/B1: 3.71729	Sterimol/B2: 4.02447	Sterimol/B3: 4.97957
Sterimol/B4: 5.75478	Sterimol/L: 17.433

Surface and Volume Properties
Accessible surface: 618.438	Positive charged surface: 319.241	Negative charged surface: 299.197	Volume: 351.625
Hydrophobic surface: 540.078	Hydrophilic surface: 78.36

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.