MMsINC Database Search


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MMsINC code: MMs02140107

Type: Neutral
Formula: C₉H₁₃NO₂S₂

SMILES:

s1c2c(cc1)C(N(S(=O)(=O)C)CC2)C

InChI:

InChI=1/C9H13NO2S2/c1-7-8-4-6-13-9(8)3-5-10(7)14(2,11)12/h4,6-7H,3,5H2,1-2H3/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.2907 kcal/mol

Physical Properties
Molecular Weight: 231.34 g/mol	logS: -1.56023	SlogP: 1.72227	Reactive groups: 0

Topological Properties
Globularity: 0.374203	Sterimol/B1: 2.22363	Sterimol/B2: 3.04934	Sterimol/B3: 4.55333
Sterimol/B4: 6.50337	Sterimol/L: 11.0002

Surface and Volume Properties
Accessible surface: 394.516	Positive charged surface: 206.668	Negative charged surface: 187.848	Volume: 202.25
Hydrophobic surface: 312.29	Hydrophilic surface: 82.226

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.