MMsINC Database Search


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MMsINC code: MMs01278619

Type: Neutral
Formula: C₁₀H₉NO₃S

SMILES:

S=C=NC(=O)c1cc(OC)c(OC)cc1

InChI:

InChI=1/C10H9NO3S/c1-13-8-4-3-7(5-9(8)14-2)10(12)11-6-15/h3-5H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7524 kcal/mol

Physical Properties
Molecular Weight: 223.252 g/mol	logS: -3.00058	SlogP: 1.9468	Reactive groups: 1

Topological Properties
Globularity: 0.0189347	Sterimol/B1: 2.31645	Sterimol/B2: 2.37328	Sterimol/B3: 2.37912
Sterimol/B4: 7.25851	Sterimol/L: 14.6095

Surface and Volume Properties
Accessible surface: 431.423	Positive charged surface: 262.917	Negative charged surface: 168.506	Volume: 197.875
Hydrophobic surface: 260.928	Hydrophilic surface: 170.495

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.