MMsINC Database Search


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MMsINC code: MMs02364666

Type: Neutral
Formula: C₁₁H₁₅NO₃S₂

SMILES:

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

InChI:

InChI=1/C11H15NO3S2/c1-3-12-17(13,14)10-7-5-6-9(8-10)11(16)15-4-2/h5-8,12H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.6102 kcal/mol

Physical Properties
Molecular Weight: 273.377 g/mol	logS: -3.51229	SlogP: 1.6968	Reactive groups: 0

Topological Properties
Globularity: 0.0954173	Sterimol/B1: 2.46934	Sterimol/B2: 2.4818	Sterimol/B3: 5.55417
Sterimol/B4: 7.3551	Sterimol/L: 14.084

Surface and Volume Properties
Accessible surface: 498.16	Positive charged surface: 279.155	Negative charged surface: 219.005	Volume: 244.625
Hydrophobic surface: 304.88	Hydrophilic surface: 193.28

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.