MMsINC Database Search


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MMsINC code: MMs00879570

Type: Neutral
Formula: C₁₈H₁₉NO₄S

SMILES:

S1CC(NC1c1cccc(OC)c1OCc1ccccc1)C(O)=O

InChI:

InChI=1/C18H19NO4S/c1-22-15-9-5-8-13(17-19-14(11-24-17)18(20)21)16(15)23-10-12-6-3-2-4-7-12/h2-9,14,17,19H,10-11H2,1H3,(H,20,21)/t14-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.924 kcal/mol

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

Topological Properties
Globularity: 0.0612925	Sterimol/B1: 2.79623	Sterimol/B2: 3.12239	Sterimol/B3: 3.71692
Sterimol/B4: 10.3741	Sterimol/L: 14.605

Surface and Volume Properties
Accessible surface: 580.563	Positive charged surface: 371.655	Negative charged surface: 208.908	Volume: 322
Hydrophobic surface: 445.897	Hydrophilic surface: 134.666

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

MMs00879571
CHEMDIV-ZINC02472514