MMsINC Database Search


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MMsINC code: MMs01355487

Type: Neutral
Formula: C₁₀H₁₃NO₂S

SMILES:

S(=O)(=O)(NCC=C)c1cc(ccc1)C

InChI:

InChI=1/C10H13NO2S/c1-3-7-11-14(12,13)10-6-4-5-9(2)8-10/h3-6,8,11H,1,7H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=0.976919 kcal/mol

Physical Properties
Molecular Weight: 211.285 g/mol	logS: -2.19301	SlogP: 1.45932	Reactive groups: 0

Topological Properties
Globularity: 0.169349	Sterimol/B1: 2.15714	Sterimol/B2: 3.83217	Sterimol/B3: 4.00664
Sterimol/B4: 6.78195	Sterimol/L: 11.7537

Surface and Volume Properties
Accessible surface: 427.241	Positive charged surface: 225.144	Negative charged surface: 202.096	Volume: 198.875
Hydrophobic surface: 284.298	Hydrophilic surface: 142.943

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.