MMsINC Database Search


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MMsINC code: MMs00226549

Type: Neutral
Formula: C₁₂H₁₀N₂O₃S₂

SMILES:

S1\C(=C/c2ncccc2)\C(=O)N(CCC(O)=O)C1=S

InChI:

InChI=1/C12H10N2O3S2/c15-10(16)4-6-14-11(17)9(19-12(14)18)7-8-3-1-2-5-13-8/h1-3,5,7H,4,6H2,(H,15,16)/b9-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.4671 kcal/mol

Physical Properties
Molecular Weight: 294.355 g/mol	logS: -3.01049	SlogP: 1.7575	Reactive groups: 0

Topological Properties
Globularity: 0.0300955	Sterimol/B1: 2.96375	Sterimol/B2: 3.11017	Sterimol/B3: 3.11291
Sterimol/B4: 6.15577	Sterimol/L: 16.2118

Surface and Volume Properties
Accessible surface: 497.4	Positive charged surface: 253.679	Negative charged surface: 243.721	Volume: 247.5
Hydrophobic surface: 256.937	Hydrophilic surface: 240.463

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00226550
ASINEX-ZINC00966956