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MMsINC code: MMs02236887

Type: Neutral
Formula: C₁₉H₂₁NO₃S₂

SMILES:

S(Cc1ccccc1)C(NC(=O)C)(C(O)=O)CSCc1ccccc1

InChI:

InChI=1/C19H21NO3S2/c1-15(21)20-19(18(22)23,25-13-17-10-6-3-7-11-17)14-24-12-16-8-4-2-5-9-16/h2-11H,12-14H2,1H3,(H,20,21)(H,22,23)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4419 kcal/mol

Physical Properties
Molecular Weight: 375.513 g/mol	logS: -5.34183	SlogP: 4.303	Reactive groups: 0

Topological Properties
Globularity: 0.0489003	Sterimol/B1: 2.22712	Sterimol/B2: 3.44606	Sterimol/B3: 4.24171
Sterimol/B4: 8.04292	Sterimol/L: 19.6096

Surface and Volume Properties
Accessible surface: 654.243	Positive charged surface: 370.374	Negative charged surface: 283.868	Volume: 352.375
Hydrophobic surface: 510.047	Hydrophilic surface: 144.196

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02236888
NCID-ZINC01579033