MMsINC Database Search


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MMsINC code: MMs01014636

Type: Ionized
Formula: C₁₇H₁₄NO₃S-

SMILES:

S(c1c2c([nH]c1C(=O)[O-])cc(OC)cc2)c1ccc(cc1)C

InChI:

InChI=1/C17H15NO3S/c1-10-3-6-12(7-4-10)22-16-13-8-5-11(21-2)9-14(13)18-15(16)17(19)20/h3-9,18H,1-2H3,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.4766 kcal/mol

Physical Properties
Molecular Weight: 312.369 g/mol	logS: -5.42711	SlogP: 2.99962	Reactive groups: 0

Topological Properties
Globularity: 0.0819669	Sterimol/B1: 2.51059	Sterimol/B2: 2.52905	Sterimol/B3: 5.48354
Sterimol/B4: 8.32245	Sterimol/L: 15.5151

Surface and Volume Properties
Accessible surface: 534.178	Positive charged surface: 294.089	Negative charged surface: 236.343	Volume: 288.375
Hydrophobic surface: 426.077	Hydrophilic surface: 108.101

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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:

Parent related molecule:

MMs01014635
CHEMDIV-ZINC06751611