MMsINC Database Search


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MMsINC code: MMs02752057

Type: Neutral
Formula: C₁₉H₂₁NO₄S

SMILES:

s1c2CC(CCc2c(C(OC)=O)c1NC(=O)c1cc(OC)ccc1)C

InChI:

InChI=1/C19H21NO4S/c1-11-7-8-14-15(9-11)25-18(16(14)19(22)24-3)20-17(21)12-5-4-6-13(10-12)23-2/h4-6,10-11H,7-9H2,1-3H3,(H,20,21)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.3377 kcal/mol

Physical Properties
Molecular Weight: 359.446 g/mol	logS: -5.35602	SlogP: 3.92034	Reactive groups: 0

Topological Properties
Globularity: 0.0175451	Sterimol/B1: 2.33529	Sterimol/B2: 2.77962	Sterimol/B3: 3.41129
Sterimol/B4: 8.48767	Sterimol/L: 18.8122

Surface and Volume Properties
Accessible surface: 618.43	Positive charged surface: 427.568	Negative charged surface: 190.863	Volume: 337.5
Hydrophobic surface: 524.188	Hydrophilic surface: 94.242

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.