MMsINC Database Search


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MMsINC code: MMs02170377

Type: Neutral
Formula: C₁₁H₁₅NO₅S₃

SMILES:

S(=O)(=O)(N=S1(=O)CCCS(=O)(=O)C1)c1ccc(cc1)C

InChI:

InChI=1/C11H15NO5S3/c1-10-3-5-11(6-4-10)20(16,17)12-18(13)7-2-8-19(14,15)9-18/h3-6H,2,7-9H2,1H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.7762 kcal/mol

Physical Properties
Molecular Weight: 337.441 g/mol	logS: -2.41328	SlogP: 1.03282	Reactive groups: 0

Topological Properties
Globularity: 0.0689513	Sterimol/B1: 2.5034	Sterimol/B2: 3.76292	Sterimol/B3: 4.21061
Sterimol/B4: 4.93113	Sterimol/L: 15.6795

Surface and Volume Properties
Accessible surface: 514.235	Positive charged surface: 259.061	Negative charged surface: 255.174	Volume: 262.875
Hydrophobic surface: 374.638	Hydrophilic surface: 139.597

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 3	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.