MMsINC Database Search


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MMsINC code: MMs01119963

Type: Ionized
Formula: C₁₇H₁₄NO₄S-

SMILES:

S1CC(NC1c1cc(OC(=O)c2ccccc2)ccc1)C(=O)[O-]

InChI:

InChI=1/C17H15NO4S/c19-16(20)14-10-23-15(18-14)12-7-4-8-13(9-12)22-17(21)11-5-2-1-3-6-11/h1-9,14-15,18H,10H2,(H,19,20)/p-1/t14-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.956 kcal/mol

Physical Properties
Molecular Weight: 328.368 g/mol	logS: -4.51718	SlogP: 1.4548	Reactive groups: 0

Topological Properties
Globularity: 0.0627012	Sterimol/B1: 3.55701	Sterimol/B2: 3.587	Sterimol/B3: 4.14134
Sterimol/B4: 6.5009	Sterimol/L: 16.8355

Surface and Volume Properties
Accessible surface: 568.527	Positive charged surface: 288.872	Negative charged surface: 279.655	Volume: 296
Hydrophobic surface: 401.439	Hydrophilic surface: 167.088

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

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:

MMs01119962
CHEMSTAR-ZINC04571998