MMsINC Database Search


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MMsINC code: MMs02140108

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.9604 kcal/mol

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

Topological Properties
Globularity: 0.121174	Sterimol/B1: 2.33736	Sterimol/B2: 3.23949	Sterimol/B3: 3.38482
Sterimol/B4: 6.43117	Sterimol/L: 11.9633

Surface and Volume Properties
Accessible surface: 389.908	Positive charged surface: 209.618	Negative charged surface: 180.29	Volume: 200.375
Hydrophobic surface: 321.547	Hydrophilic surface: 68.361

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.