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MMsINC code: MMs00893352

Type: Ionized
Formula: C₁₄H₁₃N₂O₄S-

SMILES:

S(=O)(=O)(N1CCCC1C(=O)[O-])c1c2ncccc2ccc1

InChI:

InChI=1/C14H14N2O4S/c17-14(18)11-6-3-9-16(11)21(19,20)12-7-1-4-10-5-2-8-15-13(10)12/h1-2,4-5,7-8,11H,3,6,9H2,(H,17,18)/p-1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.4879 kcal/mol

Physical Properties
Molecular Weight: 305.334 g/mol	logS: -2.69565	SlogP: 0.1378	Reactive groups: 0

Topological Properties
Globularity: 0.175453	Sterimol/B1: 2.51942	Sterimol/B2: 3.3332	Sterimol/B3: 4.95984
Sterimol/B4: 7.28677	Sterimol/L: 12.3926

Surface and Volume Properties
Accessible surface: 466.432	Positive charged surface: 254.735	Negative charged surface: 207.089	Volume: 260.75
Hydrophobic surface: 332.303	Hydrophilic surface: 134.129

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00893351
CHEMDIV-ZINC02929268