MMsINC Database Search


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MMsINC code: MMs02758663

Type: Neutral
Formula: C₁₂H₁₇NO₃S₂

SMILES:

S1CCN(S(=O)(=O)c2cc(C)c(OC)cc2)C1C

InChI:

InChI=1/C12H17NO3S2/c1-9-8-11(4-5-12(9)16-3)18(14,15)13-6-7-17-10(13)2/h4-5,8,10H,6-7H2,1-3H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.4382 kcal/mol

Physical Properties
Molecular Weight: 287.404 g/mol	logS: -2.85795	SlogP: 2.08712	Reactive groups: 0

Topological Properties
Globularity: 0.122123	Sterimol/B1: 2.19914	Sterimol/B2: 3.86095	Sterimol/B3: 4.57237
Sterimol/B4: 6.09822	Sterimol/L: 13.5546

Surface and Volume Properties
Accessible surface: 475.947	Positive charged surface: 310.946	Negative charged surface: 165.001	Volume: 256.75
Hydrophobic surface: 362.094	Hydrophilic surface: 113.853

Pharmacophoric Properties
Hydrogen bond donors: 0	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.