MMsINC Database Search


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MMsINC code: MMs02141180

Type: Ionized
Formula: C₁₁H₁₀N₃O₃S₂-

SMILES:

s1cccc1C(=O)NNc1ccc(S(=O)([O-])=[NH])cc1

InChI:

InChI=1/C11H11N3O3S2/c12-19(16,17)9-5-3-8(4-6-9)13-14-11(15)10-2-1-7-18-10/h1-7,13H,(H3,12,14,15,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.6198 kcal/mol

Physical Properties
Molecular Weight: 296.351 g/mol	logS: -3.10983	SlogP: 1.4766	Reactive groups: 0

Topological Properties
Globularity: 0.0301158	Sterimol/B1: 3.23996	Sterimol/B2: 3.27183	Sterimol/B3: 3.38447
Sterimol/B4: 4.97585	Sterimol/L: 16.1226

Surface and Volume Properties
Accessible surface: 498.105	Positive charged surface: 194.648	Negative charged surface: 303.457	Volume: 244.375
Hydrophobic surface: 321.925	Hydrophilic surface: 176.18

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

MMs02141179
MAYBRIDGE-ZINC00148295