MMsINC Database Search


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MMsINC code: MMs00497226

Type: Ionized
Formula: C₁₄H₁₃N₂O₃S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(NC(=O)c2ccc(cc2)C)cc1

InChI:

InChI=1/C14H14N2O3S/c1-10-2-4-11(5-3-10)14(17)16-12-6-8-13(9-7-12)20(15,18)19/h2-9H,1H3,(H3,15,16,17,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.7093 kcal/mol

Physical Properties
Molecular Weight: 289.335 g/mol	logS: -4.07979	SlogP: 2.21892	Reactive groups: 0

Topological Properties
Globularity: 0.0234225	Sterimol/B1: 2.98154	Sterimol/B2: 3.02497	Sterimol/B3: 3.38935
Sterimol/B4: 4.51581	Sterimol/L: 17.1275

Surface and Volume Properties
Accessible surface: 511.456	Positive charged surface: 242.473	Negative charged surface: 268.983	Volume: 260
Hydrophobic surface: 367.304	Hydrophilic surface: 144.152

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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:

MMs00497225
CHEMBLOCK-ZINC00097695