MMsINC Database Search


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MMsINC code: MMs02543691

Type: Neutral
Formula: C₉H₁₁NO₂S

SMILES:

S=C(N)c1cc(OC)ccc1OC

InChI:

InChI=1/C9H11NO2S/c1-11-6-3-4-8(12-2)7(5-6)9(10)13/h3-5H,1-2H3,(H2,10,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7395 kcal/mol

Physical Properties
Molecular Weight: 197.258 g/mol	logS: -2.79115	SlogP: 1.338	Reactive groups: 0

Topological Properties
Globularity: 0.0218507	Sterimol/B1: 2.37431	Sterimol/B2: 2.37637	Sterimol/B3: 4.10591
Sterimol/B4: 5.33369	Sterimol/L: 12.1864

Surface and Volume Properties
Accessible surface: 391.205	Positive charged surface: 269.564	Negative charged surface: 121.64	Volume: 184.875
Hydrophobic surface: 259.317	Hydrophilic surface: 131.888

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.