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MMsINC code: MMs01133439

Type: Neutral
Formula: C₁₈H₁₉NO₄S

SMILES:

S1CC(NC1c1cc(OCc2ccccc2)c(OC)cc1)C(O)=O

InChI:

InChI=1/C18H19NO4S/c1-22-15-8-7-13(17-19-14(11-24-17)18(20)21)9-16(15)23-10-12-5-3-2-4-6-12/h2-9,14,17,19H,10-11H2,1H3,(H,20,21)/t14-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.651 kcal/mol

Physical Properties
Molecular Weight: 345.419 g/mol	logS: -4.01133	SlogP: 3.4243	Reactive groups: 0

Topological Properties
Globularity: 0.0560905	Sterimol/B1: 2.20498	Sterimol/B2: 3.59973	Sterimol/B3: 3.85005
Sterimol/B4: 8.70419	Sterimol/L: 18.7496

Surface and Volume Properties
Accessible surface: 614.628	Positive charged surface: 382.816	Negative charged surface: 231.812	Volume: 320.75
Hydrophobic surface: 447.642	Hydrophilic surface: 166.986

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs01133440
COMGENEX-ZINC04373771