MMsINC Database Search


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MMsINC code: MMs02998493

Type: Neutral
Formula: C₁₁H₁₅NO₃S₂

SMILES:

S(SCCC)(=O)(=O)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C11H15NO3S2/c1-3-8-16-17(14,15)11-6-4-10(5-7-11)12-9(2)13/h4-7H,3,8H2,1-2H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.9158 kcal/mol

Physical Properties
Molecular Weight: 273.377 g/mol	logS: -3.3678	SlogP: 2.4769	Reactive groups: 0

Topological Properties
Globularity: 0.0421905	Sterimol/B1: 2.12678	Sterimol/B2: 3.28993	Sterimol/B3: 3.61456
Sterimol/B4: 6.75025	Sterimol/L: 15.2998

Surface and Volume Properties
Accessible surface: 482.63	Positive charged surface: 261.428	Negative charged surface: 221.202	Volume: 241.375
Hydrophobic surface: 313.151	Hydrophilic surface: 169.479

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.