MMsINC Database Search


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MMsINC code: MMs00086942

Type: Neutral
Formula: C₁₁H₁₃NO₃S₂

SMILES:

S1CCC(NS(=O)(=O)c2ccc(cc2)C)C1=O

InChI:

InChI=1/C11H13NO3S2/c1-8-2-4-9(5-3-8)17(14,15)12-10-6-7-16-11(10)13/h2-5,10,12H,6-7H2,1H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.7706 kcal/mol

Physical Properties
Molecular Weight: 271.361 g/mol	logS: -3.42658	SlogP: 1.30542	Reactive groups: 0

Topological Properties
Globularity: 0.146194	Sterimol/B1: 3.00344	Sterimol/B2: 3.29222	Sterimol/B3: 3.55465
Sterimol/B4: 6.33685	Sterimol/L: 13.4716

Surface and Volume Properties
Accessible surface: 457.691	Positive charged surface: 235.696	Negative charged surface: 221.995	Volume: 231.25
Hydrophobic surface: 296.179	Hydrophilic surface: 161.512

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

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.