MMsINC Database Search


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MMsINC code: MMs02248240

Type: Ionized
Formula: C₁₀H₉N₂O₃S-

SMILES:

S(=O)(=O)([O-])c1cc2c(cc1)c(N)ccc2N

InChI:

InChI=1/C10H10N2O3S/c11-9-3-4-10(12)8-5-6(16(13,14)15)1-2-7(8)9/h1-5H,11-12H2,(H,13,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3795 kcal/mol

Physical Properties
Molecular Weight: 237.259 g/mol	logS: -2.82611	SlogP: 0.9083	Reactive groups: 0

Topological Properties
Globularity: 0.0192984	Sterimol/B1: 2.54644	Sterimol/B2: 2.82104	Sterimol/B3: 3.22413
Sterimol/B4: 6.63744	Sterimol/L: 11.7284

Surface and Volume Properties
Accessible surface: 398.495	Positive charged surface: 176.194	Negative charged surface: 211.23	Volume: 196
Hydrophobic surface: 173.877	Hydrophilic surface: 224.618

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 0	Acid groups: 3	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

search links for this molecule:

Parent related molecule:

MMs02248239
NCID-ZINC01593842