MMsINC Database Search


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MMsINC code: MMs02414775

Type: Neutral
Formula: C₁₁H₁₇NO₂S₂

SMILES:

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

InChI:

InChI=1/C11H17NO2S2/c1-4-15(5-2)12-16(13,14)11-8-6-10(3)7-9-11/h6-9H,4-5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6068 kcal/mol

Physical Properties
Molecular Weight: 259.394 g/mol	logS: -3.63165	SlogP: 2.63052	Reactive groups: 0

Topological Properties
Globularity: 0.0912116	Sterimol/B1: 2.54886	Sterimol/B2: 2.79102	Sterimol/B3: 4.84059
Sterimol/B4: 5.5171	Sterimol/L: 14.453

Surface and Volume Properties
Accessible surface: 476.209	Positive charged surface: 277.091	Negative charged surface: 199.119	Volume: 241.625
Hydrophobic surface: 366.636	Hydrophilic surface: 109.573

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.