MMsINC Database Search


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MMsINC code: MMs01028547

Type: Neutral
Formula: C₁₉H₁₉ClN₂O₂S

SMILES:

Clc1ccc(cc1)CCNC(=O)C(N1Sc2c(cccc2)C1=O)CC

InChI:

InChI=1/C19H19ClN2O2S/c1-2-16(22-19(24)15-5-3-4-6-17(15)25-22)18(23)21-12-11-13-7-9-14(20)10-8-13/h3-10,16H,2,11-12H2,1H3,(H,21,23)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1122 kcal/mol

Physical Properties
Molecular Weight: 374.892 g/mol	logS: -5.97239	SlogP: 3.94037	Reactive groups: 0

Topological Properties
Globularity: 0.0662587	Sterimol/B1: 2.19139	Sterimol/B2: 3.28727	Sterimol/B3: 4.36843
Sterimol/B4: 8.04442	Sterimol/L: 19.4199

Surface and Volume Properties
Accessible surface: 634.574	Positive charged surface: 325.484	Negative charged surface: 309.09	Volume: 343.375
Hydrophobic surface: 559.375	Hydrophilic surface: 75.199

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.