MMsINC Database Search


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MMsINC code: MMs00016963

Type: Ionized
Formula: C₂₁H₁₇O₅S-

SMILES:

S(=O)(=O)([O-])c1ccccc1/C(=C/1\C=CC(=O)C=C\1C)/c1ccc(O)cc1C

InChI:

InChI=1/C21H18O5S/c1-13-11-15(22)7-9-17(13)21(18-10-8-16(23)12-14(18)2)19-5-3-4-6-20(19)27(24,25)26/h3-12,22H,1-2H3,(H,24,25,26)/p-1/b21-18-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.5081 kcal/mol

Physical Properties
Molecular Weight: 381.428 g/mol	logS: -5.70713	SlogP: 3.30911	Reactive groups: 1

Topological Properties
Globularity: 0.38419	Sterimol/B1: 2.18727	Sterimol/B2: 6.04743	Sterimol/B3: 6.5507
Sterimol/B4: 7.04376	Sterimol/L: 12.8227

Surface and Volume Properties
Accessible surface: 560.804	Positive charged surface: 271.396	Negative charged surface: 288.881	Volume: 346.25
Hydrophobic surface: 382.644	Hydrophilic surface: 178.16

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 3	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:

MMs00016962
ACROSORGANICS-ZINC04261870