MMsINC Database Search


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MMsINC code: MMs03129193

Type: Neutral
Formula: C₁₅H₁₇NO₃S₂

SMILES:

[S+](=O)(N=S(=O)([O-])c1ccc(cc1)C)(C)c1ccc(cc1)C

InChI:

InChI=1/C15H17NO3S2/c1-12-4-8-14(9-5-12)20(3,17)16-21(18,19)15-10-6-13(2)7-11-15/h4-11H,1-3H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.1308 kcal/mol

Physical Properties
Molecular Weight: 323.437 g/mol	logS: -4.54378	SlogP: 3.25414	Reactive groups: 0

Topological Properties
Globularity: 0.105044	Sterimol/B1: 2.29805	Sterimol/B2: 3.32739	Sterimol/B3: 4.24936
Sterimol/B4: 7.51293	Sterimol/L: 16.5732

Surface and Volume Properties
Accessible surface: 554.641	Positive charged surface: 283.103	Negative charged surface: 271.539	Volume: 289.625
Hydrophobic surface: 481.182	Hydrophilic surface: 73.459

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.