MMsINC Database Search


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MMsINC code: MMs02856138

Type: Neutral
Formula: C₂₁H₂₃NO₄S

SMILES:

S(c1oc2c(c(CN(C)C)c(O)cc2)c1C(OCC)=O)c1ccc(cc1)C

InChI:

InChI=1/C21H23NO4S/c1-5-25-20(24)19-18-15(12-22(3)4)16(23)10-11-17(18)26-21(19)27-14-8-6-13(2)7-9-14/h6-11,23H,5,12H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.131 kcal/mol

Physical Properties
Molecular Weight: 385.484 g/mol	logS: -6.67909	SlogP: 5.10272	Reactive groups: 0

Topological Properties
Globularity: 0.0820456	Sterimol/B1: 2.28283	Sterimol/B2: 2.29555	Sterimol/B3: 5.23446
Sterimol/B4: 10.3489	Sterimol/L: 16.8189

Surface and Volume Properties
Accessible surface: 649.172	Positive charged surface: 426.725	Negative charged surface: 218.193	Volume: 368
Hydrophobic surface: 563.526	Hydrophilic surface: 85.646

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02856139
PUBCHEM-ZINC02020813