MMsINC Database Search


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

MMsINC code: MMs02239270

Type: Neutral
Formula: C₁₆H₁₃NO₄S

SMILES:

S1c2c(Oc3c1cccc3)c(ccc2)C(=O)NC(C(O)=O)C

InChI:

InChI=1/C16H13NO4S/c1-9(16(19)20)17-15(18)10-5-4-8-13-14(10)21-11-6-2-3-7-12(11)22-13/h2-9H,1H3,(H,17,18)(H,19,20)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6326 kcal/mol

Physical Properties
Molecular Weight: 315.349 g/mol	logS: -4.65256	SlogP: 3.1464	Reactive groups: 0

Topological Properties
Globularity: 0.0424107	Sterimol/B1: 2.06791	Sterimol/B2: 3.77585	Sterimol/B3: 4.51549
Sterimol/B4: 7.3068	Sterimol/L: 15.5057

Surface and Volume Properties
Accessible surface: 529.098	Positive charged surface: 285.843	Negative charged surface: 243.255	Volume: 277.375
Hydrophobic surface: 355.008	Hydrophilic surface: 174.09

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs02239271
NCID-ZINC01582118