MMsINC Database Search


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MMsINC code: MMs00979058

Type: Neutral
Formula: C₁₂H₁₇NO₄S₂

SMILES:

S(=O)(=O)(NCCc1ccccc1)C1CCS(=O)(=O)C1

InChI:

InChI=1/C12H17NO4S2/c14-18(15)9-7-12(10-18)19(16,17)13-8-6-11-4-2-1-3-5-11/h1-5,12-13H,6-10H2/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.7857 kcal/mol

Physical Properties
Molecular Weight: 303.403 g/mol	logS: -1.69015	SlogP: 0.33557	Reactive groups: 0

Topological Properties
Globularity: 0.103143	Sterimol/B1: 2.92937	Sterimol/B2: 3.55816	Sterimol/B3: 4.30894
Sterimol/B4: 5.52441	Sterimol/L: 14.7055

Surface and Volume Properties
Accessible surface: 509.995	Positive charged surface: 262.908	Negative charged surface: 247.087	Volume: 257.75
Hydrophobic surface: 356.379	Hydrophilic surface: 153.616

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.