MMsINC Database Search


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MMsINC code: MMs01290677

Type: Neutral
Formula: C₁₃H₁₀N₂O₃S₂

SMILES:

s1c2[n+](cc1S(=O)(=O)[O-])c(cc(n2)C)-c1ccccc1

InChI:

InChI=1/C13H10N2O3S2/c1-9-7-11(10-5-3-2-4-6-10)15-8-12(20(16,17)18)19-13(15)14-9/h2-8H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.9662 kcal/mol

Physical Properties
Molecular Weight: 306.366 g/mol	logS: -4.82963	SlogP: 1.76132	Reactive groups: 0

Topological Properties
Globularity: 0.147999	Sterimol/B1: 2.10459	Sterimol/B2: 3.6493	Sterimol/B3: 3.64994
Sterimol/B4: 9.49025	Sterimol/L: 12.5672

Surface and Volume Properties
Accessible surface: 498.03	Positive charged surface: 225.703	Negative charged surface: 272.045	Volume: 253.5
Hydrophobic surface: 356.844	Hydrophilic surface: 141.186

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 3	Basic groups: 1
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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Ions/Tautomers related molecules

MMs01290678
ENAMINE-ZINC03121949