MMsINC Database Search


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MMsINC code: MMs02257703

Type: Ionized
Formula: C₇H₄NO₃S₂-

SMILES:

S(=O)(=O)([O-])c1ccc(N=C=S)cc1

InChI:

InChI=1/C7H5NO3S2/c9-13(10,11)7-3-1-6(2-4-7)8-5-12/h1-4H,(H,9,10,11)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.9795 kcal/mol

Physical Properties
Molecular Weight: 214.245 g/mol	logS: -2.69006	SlogP: 1.325	Reactive groups: 1

Topological Properties
Globularity: 0.0295984	Sterimol/B1: 2.50762	Sterimol/B2: 2.55858	Sterimol/B3: 3.2045
Sterimol/B4: 5.11984	Sterimol/L: 12.779

Surface and Volume Properties
Accessible surface: 365.784	Positive charged surface: 106.605	Negative charged surface: 259.178	Volume: 163.125
Hydrophobic surface: 135.424	Hydrophilic surface: 230.36

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs02257702
NCID-ZINC01605500