MMsINC Database Search


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MMsINC code: MMs00233452

Type: Ionized
Formula: C₁₇H₁₃N₂O₄S-

SMILES:

S1C(Nc2ccc(cc2)C(=O)[O-])C(=O)N(c2ccc(cc2)C)C1=O

InChI:

InChI=1/C17H14N2O4S/c1-10-2-8-13(9-3-10)19-15(20)14(24-17(19)23)18-12-6-4-11(5-7-12)16(21)22/h2-9,14,18H,1H3,(H,21,22)/p-1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3824 kcal/mol

Physical Properties
Molecular Weight: 341.367 g/mol	logS: -5.24027	SlogP: 1.99652	Reactive groups: 0

Topological Properties
Globularity: 0.054466	Sterimol/B1: 3.02641	Sterimol/B2: 3.13339	Sterimol/B3: 4.24494
Sterimol/B4: 4.85137	Sterimol/L: 18.7579

Surface and Volume Properties
Accessible surface: 566.232	Positive charged surface: 260.873	Negative charged surface: 305.359	Volume: 301
Hydrophobic surface: 358.245	Hydrophilic surface: 207.987

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

MMs00233451
ASINEX-ZINC01232446