MMsINC Database Search


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MMsINC code: MMs03937616

Type: Neutral
Formula: C₁₀H₁₅NO₂S₂

SMILES:

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

InChI:

InChI=1/C10H15NO2S2/c1-4-14(3)11-15(12,13)10-7-5-9(2)6-8-10/h5-8H,4H2,1-3H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4823 kcal/mol

Physical Properties
Molecular Weight: 245.367 g/mol	logS: -3.30444	SlogP: 2.24042	Reactive groups: 0

Topological Properties
Globularity: 0.0819611	Sterimol/B1: 2.47847	Sterimol/B2: 2.79759	Sterimol/B3: 4.92099
Sterimol/B4: 5.02453	Sterimol/L: 14.5014

Surface and Volume Properties
Accessible surface: 459.828	Positive charged surface: 255.439	Negative charged surface: 204.389	Volume: 224.5
Hydrophobic surface: 368.918	Hydrophilic surface: 90.91

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.