MMsINC Database Search


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MMsINC code: MMs02628650

Type: Neutral
Formula: C₉H₈N₂O₃S₂

SMILES:

S(=O)(=O)(NC(SC#N)=O)c1ccc(cc1)C

InChI:

InChI=1/C9H8N2O3S2/c1-7-2-4-8(5-3-7)16(13,14)11-9(12)15-6-10/h2-5H,1H3,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-22.1648 kcal/mol

Physical Properties
Molecular Weight: 256.306 g/mol	logS: -3.76515	SlogP: 1.6076	Reactive groups: 0

Topological Properties
Globularity: 0.123646	Sterimol/B1: 3.26326	Sterimol/B2: 4.19477	Sterimol/B3: 4.51835
Sterimol/B4: 5.94031	Sterimol/L: 12.3166

Surface and Volume Properties
Accessible surface: 439.038	Positive charged surface: 185.801	Negative charged surface: 253.236	Volume: 208.125
Hydrophobic surface: 250.512	Hydrophilic surface: 188.526

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: no related molecules available.