MMsINC Database Search


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MMsINC code: MMs02309296

Type: Neutral
Formula: C₁₉H₂₁NO₃S

SMILES:

S(Cc1ccccc1)C(C(NC(=O)c1ccccc1)C(O)=O)(C)C

InChI:

InChI=1/C19H21NO3S/c1-19(2,24-13-14-9-5-3-6-10-14)16(18(22)23)20-17(21)15-11-7-4-8-12-15/h3-12,16H,13H2,1-2H3,(H,20,21)(H,22,23)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.068 kcal/mol

Physical Properties
Molecular Weight: 343.447 g/mol	logS: -4.94105	SlogP: 3.848	Reactive groups: 0

Topological Properties
Globularity: 0.0692617	Sterimol/B1: 2.2121	Sterimol/B2: 3.17753	Sterimol/B3: 4.2572
Sterimol/B4: 6.43116	Sterimol/L: 19.1313

Surface and Volume Properties
Accessible surface: 600.718	Positive charged surface: 327.842	Negative charged surface: 272.876	Volume: 331.375
Hydrophobic surface: 448.98	Hydrophilic surface: 151.738

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

MMs02309297
NCID-ZINC01673397