MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

CHEMDIV-ZINC06720837

MMsINC code: MMs01000357

Type: Neutral
Formula: C₂₃H₁₉NO₄S

SMILES:

S(CC(=O)Nc1ccccc1C(O)=O)C1c2cc(ccc2Oc2c1cccc2)C

InChI:

InChI=1/C23H19NO4S/c1-14-10-11-20-17(12-14)22(16-7-3-5-9-19(16)28-20)29-13-21(25)24-18-8-4-2-6-15(18)23(26)27/h2-12,22H,13H2,1H3,(H,24,25)(H,26,27)/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.763 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 405.474 g/mol	logS: -7.10692	SlogP: 5.35572	Reactive groups: 0

Topological Properties
Globularity: 0.0978103	Sterimol/B1: 2.05943	Sterimol/B2: 3.70882	Sterimol/B3: 5.73423
Sterimol/B4: 10.4671	Sterimol/L: 17.3446

Surface and Volume Properties
Accessible surface: 668.641	Positive charged surface: 374.116	Negative charged surface: 294.526	Volume: 371.5
Hydrophobic surface: 525.351	Hydrophilic surface: 143.29

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

search links for this molecule:

Ions/Tautomers related molecules

MMs01000358
CHEMDIV-ZINC06720837