MMsINC Database Search


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MMsINC code: MMs03522932

Type: Ionized
Formula: C₁₂H₉N₂O₃S₂-

SMILES:

S1CC(N=C1c1sc2c(n1)c(cc(O)c2)C)C(=O)[O-]

InChI:

InChI=1/C12H10N2O3S2/c1-5-2-6(15)3-8-9(5)14-11(19-8)10-13-7(4-18-10)12(16)17/h2-3,7,15H,4H2,1H3,(H,16,17)/p-1/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5591 kcal/mol

Physical Properties
Molecular Weight: 293.347 g/mol	logS: -3.55298	SlogP: 0.92222	Reactive groups: 0

Topological Properties
Globularity: 0.0337648	Sterimol/B1: 1.969	Sterimol/B2: 3.3326	Sterimol/B3: 3.67048
Sterimol/B4: 6.89422	Sterimol/L: 15.2397

Surface and Volume Properties
Accessible surface: 477.613	Positive charged surface: 237.514	Negative charged surface: 240.1	Volume: 238
Hydrophobic surface: 273.198	Hydrophilic surface: 204.415

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs03522931
PUBCHEM-ZINC06070034