MMsINC Database Search


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MMsINC code: MMs02454503

Type: Neutral
Formula: C₁₁H₁₃NO₂S₂

SMILES:

S(=O)(=O)(N=S(C=C)C=C)c1ccc(cc1)C

InChI:

InChI=1/C11H13NO2S2/c1-4-15(5-2)12-16(13,14)11-8-6-10(3)7-9-11/h4-9H,1-2H2,3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.7152 kcal/mol

Physical Properties
Molecular Weight: 255.362 g/mol	logS: -3.50319	SlogP: 2.87772	Reactive groups: 0

Topological Properties
Globularity: 0.0769392	Sterimol/B1: 2.52398	Sterimol/B2: 3.68103	Sterimol/B3: 4.19801
Sterimol/B4: 5.10469	Sterimol/L: 14.3269

Surface and Volume Properties
Accessible surface: 473.756	Positive charged surface: 231.824	Negative charged surface: 241.931	Volume: 233.125
Hydrophobic surface: 350.153	Hydrophilic surface: 123.603

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 3	Basic groups: 1
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.