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MMsINC code: MMs01825469

Type: Ionized
Formula: C₁₅H₁₁N₂O₄S₃-

SMILES:

S1\C(=C\c2oc(cc2)-c2ccc(S(=O)([O-])=[NH])cc2)\C(=O)N(C)C1=S

InChI:

InChI=1/C15H11N2O4S3/c1-17-14(18)13(23-15(17)22)8-10-4-7-12(21-10)9-2-5-11(6-3-9)24(16,19)20/h2-8H,1H3,(H-,16,19,20)/q-1/b13-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.0714 kcal/mol

Physical Properties
Molecular Weight: 379.461 g/mol	logS: -6.6357	SlogP: 2.7492	Reactive groups: 0

Topological Properties
Globularity: 0.0120338	Sterimol/B1: 2.92668	Sterimol/B2: 3.33681	Sterimol/B3: 4.52888
Sterimol/B4: 7.07315	Sterimol/L: 17.1833

Surface and Volume Properties
Accessible surface: 582.352	Positive charged surface: 246.226	Negative charged surface: 336.126	Volume: 309.75
Hydrophobic surface: 337.422	Hydrophilic surface: 244.93

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

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Parent related molecule:

MMs01825468
IBS-ZINC02292812