MMsINC Database Search


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MMsINC code: MMs02557934

Type: Neutral
Formula: C₁₉H₂₃NO₅S

SMILES:

S(=O)(=O)(NC(CC(C)C)C(O)=O)c1ccc(Oc2ccccc2C)cc1

InChI:

InChI=1/C19H23NO5S/c1-13(2)12-17(19(21)22)20-26(23,24)16-10-8-15(9-11-16)25-18-7-5-4-6-14(18)3/h4-11,13,17,20H,12H2,1-3H3,(H,21,22)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.9051 kcal/mol

Physical Properties
Molecular Weight: 377.461 g/mol	logS: -4.7213	SlogP: 3.56492	Reactive groups: 0

Topological Properties
Globularity: 0.0526546	Sterimol/B1: 2.57011	Sterimol/B2: 3.63902	Sterimol/B3: 3.80143
Sterimol/B4: 6.94313	Sterimol/L: 18.4711

Surface and Volume Properties
Accessible surface: 623.298	Positive charged surface: 371.669	Negative charged surface: 251.629	Volume: 349.25
Hydrophobic surface: 446.92	Hydrophilic surface: 176.378

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs02557935
OTAVA-ZINC00953557