MMsINC Database Search


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MMsINC code: MMs02219813

Type: Ionized
Formula: C₁₂H₁₁N₂O₃S-

SMILES:

S(=O)(=O)([O-])C(Nc1ncccc1)c1ccccc1

InChI:

InChI=1/C12H12N2O3S/c15-18(16,17)12(10-6-2-1-3-7-10)14-11-8-4-5-9-13-11/h1-9,12H,(H,13,14)(H,15,16,17)/p-1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6212 kcal/mol

Physical Properties
Molecular Weight: 263.297 g/mol	logS: -1.97516	SlogP: 1.833	Reactive groups: 0

Topological Properties
Globularity: 0.138032	Sterimol/B1: 3.19674	Sterimol/B2: 3.52328	Sterimol/B3: 4.78875
Sterimol/B4: 5.75691	Sterimol/L: 13.9654

Surface and Volume Properties
Accessible surface: 454.076	Positive charged surface: 225.675	Negative charged surface: 228.401	Volume: 231.125
Hydrophobic surface: 324.196	Hydrophilic surface: 129.88

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:

MMs02219812
NCID-ZINC01556341