MMsINC Database Search


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MMsINC code: MMs02602200

Type: Neutral
Formula: C₁₉H₂₁NO₅S

SMILES:

S(=O)(=O)(Cc1cc(ccc1)C(OC(C)C)=O)CC(=O)Nc1ccccc1

InChI:

InChI=1/C19H21NO5S/c1-14(2)25-19(22)16-8-6-7-15(11-16)12-26(23,24)13-18(21)20-17-9-4-3-5-10-17/h3-11,14H,12-13H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4706 kcal/mol

Physical Properties
Molecular Weight: 375.445 g/mol	logS: -4.50219	SlogP: 3.0717	Reactive groups: 0

Topological Properties
Globularity: 0.0401467	Sterimol/B1: 2.81447	Sterimol/B2: 3.10979	Sterimol/B3: 4.50738
Sterimol/B4: 6.73795	Sterimol/L: 20.5562

Surface and Volume Properties
Accessible surface: 663.604	Positive charged surface: 390.984	Negative charged surface: 272.62	Volume: 345
Hydrophobic surface: 502.121	Hydrophilic surface: 161.483

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.