MMsINC Database Search


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MMsINC code: MMs01062778

Type: Ionized
Formula: C₁₄H₁₃O₄S-

SMILES:

S(=O)(Cc1ccc(cc1)C)Cc1oc(cc1)C(=O)[O-]

InChI:

InChI=1/C14H14O4S/c1-10-2-4-11(5-3-10)8-19(17)9-12-6-7-13(18-12)14(15)16/h2-7H,8-9H2,1H3,(H,15,16)/p-1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.0133 kcal/mol

Physical Properties
Molecular Weight: 277.32 g/mol	logS: -3.99525	SlogP: 1.93322	Reactive groups: 0

Topological Properties
Globularity: 0.0532289	Sterimol/B1: 2.42748	Sterimol/B2: 3.41718	Sterimol/B3: 3.67749
Sterimol/B4: 4.2122	Sterimol/L: 17.7102

Surface and Volume Properties
Accessible surface: 516.156	Positive charged surface: 264.351	Negative charged surface: 251.804	Volume: 251.375
Hydrophobic surface: 377.567	Hydrophilic surface: 138.589

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Parent related molecule:

MMs01062777
CHEMDIV-ZINC06919220