MMsINC Database Search


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MMsINC code: MMs03030972

Type: Ionized
Formula: C₈H₁₀NO₃S₂-

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)/p-1/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.8388 kcal/mol

Physical Properties
Molecular Weight: 232.304 g/mol	logS: -2.24567	SlogP: 0.9753	Reactive groups: 0

Topological Properties
Globularity: 0.126193	Sterimol/B1: 3.26963	Sterimol/B2: 3.68806	Sterimol/B3: 3.81725
Sterimol/B4: 4.15134	Sterimol/L: 11.9006

Surface and Volume Properties
Accessible surface: 395.546	Positive charged surface: 171.536	Negative charged surface: 224.01	Volume: 192.125
Hydrophobic surface: 214.383	Hydrophilic surface: 181.163

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs03030971
PUBCHEM-ZINC03640290