MMsINC Database Search


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MMsINC code: MMs02058905

Type: Neutral
Formula: C₁₄H₁₇NO₄S₃

SMILES:

s1cccc1C(S(=O)(=O)c1ccccc1)CNS(=O)(=O)CC

InChI:

InChI=1/C14H17NO4S3/c1-2-21(16,17)15-11-14(13-9-6-10-20-13)22(18,19)12-7-4-3-5-8-12/h3-10,14-15H,2,11H2,1H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.0994 kcal/mol

Physical Properties
Molecular Weight: 359.491 g/mol	logS: -3.23581	SlogP: 2.2979	Reactive groups: 0

Topological Properties
Globularity: 0.0886028	Sterimol/B1: 3.39251	Sterimol/B2: 4.25139	Sterimol/B3: 4.5194
Sterimol/B4: 6.11131	Sterimol/L: 15.5934

Surface and Volume Properties
Accessible surface: 553.295	Positive charged surface: 273.749	Negative charged surface: 279.547	Volume: 303.75
Hydrophobic surface: 415.034	Hydrophilic surface: 138.261

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.