MMsINC Database Search


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MMsINC code: MMs01260653

Type: Ionized
Formula: C₁₅H₁₄NO₅S-

SMILES:

S(=O)(=O)(Nc1ccc(cc1)C(=O)[O-])c1ccc(cc1)C(O)C

InChI:

InChI=1/C15H15NO5S/c1-10(17)11-4-8-14(9-5-11)22(20,21)16-13-6-2-12(3-7-13)15(18)19/h2-10,16-17H,1H3,(H,18,19)/p-1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.6011 kcal/mol

Physical Properties
Molecular Weight: 320.345 g/mol	logS: -3.3748	SlogP: 0.9997	Reactive groups: 0

Topological Properties
Globularity: 0.158897	Sterimol/B1: 2.86688	Sterimol/B2: 4.63371	Sterimol/B3: 4.7253
Sterimol/B4: 6.96504	Sterimol/L: 13.4072

Surface and Volume Properties
Accessible surface: 517.193	Positive charged surface: 263.184	Negative charged surface: 254.009	Volume: 279.25
Hydrophobic surface: 278.566	Hydrophilic surface: 238.627

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

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Parent related molecule:

MMs01260652
ENAMINE-ZINC02628595