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MMsINC code: MMs03030971

Type: Neutral
Formula: C₈H₁₁NO₃S₂

SMILES:

S(S(O)(=O)=O)C(CN)c1ccccc1

InChI:

InChI=1/C8H11NO3S2/c9-6-8(13-14(10,11)12)7-4-2-1-3-5-7/h1-5,8H,6,9H2,(H,10,11,12)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.6084 kcal/mol

Physical Properties
Molecular Weight: 233.312 g/mol	logS: -2.17415	SlogP: 0.7522	Reactive groups: 0

Topological Properties
Globularity: 0.242626	Sterimol/B1: 3.41428	Sterimol/B2: 3.84894	Sterimol/B3: 4.44479
Sterimol/B4: 4.86797	Sterimol/L: 10.606

Surface and Volume Properties
Accessible surface: 404.484	Positive charged surface: 220.839	Negative charged surface: 183.644	Volume: 191
Hydrophobic surface: 204.022	Hydrophilic surface: 200.462

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs03030972
PUBCHEM-ZINC03640290