MMsINC Database Search


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MMsINC code: MMs02249096

Type: Neutral
Formula: C₆H₈N₂O₃S

SMILES:

S(=O)(=O)(N)c1ccc(NO)cc1

InChI:

InChI=1/C6H8N2O3S/c7-12(10,11)6-3-1-5(8-9)2-4-6/h1-4,8-9H,(H2,7,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.7628 kcal/mol

Physical Properties
Molecular Weight: 188.207 g/mol	logS: -1.13576	SlogP: 0.1351	Reactive groups: 0

Topological Properties
Globularity: 0.0624058	Sterimol/B1: 2.45205	Sterimol/B2: 2.90712	Sterimol/B3: 3.12264
Sterimol/B4: 4.93118	Sterimol/L: 11.8477

Surface and Volume Properties
Accessible surface: 352.586	Positive charged surface: 185.772	Negative charged surface: 166.814	Volume: 151
Hydrophobic surface: 136.412	Hydrophilic surface: 216.174

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs02249097
NCID-ZINC01594776