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MMsINC code: MMs02206386

Type: Ionized
Formula: C₁₅H₁₁N₂O₅S-

SMILES:

S(=O)(=O)([O-])c1cc(NC)c2c(c1N)C(=O)c1c(cccc1)C2=O

InChI:

InChI=1/C15H12N2O5S/c1-17-9-6-10(23(20,21)22)13(16)12-11(9)14(18)7-4-2-3-5-8(7)15(12)19/h2-6,17H,16H2,1H3,(H,20,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1386 kcal/mol

Physical Properties
Molecular Weight: 331.328 g/mol	logS: -3.52393	SlogP: 0.99	Reactive groups: 0

Topological Properties
Globularity: 0.0140526	Sterimol/B1: 2.55215	Sterimol/B2: 3.04456	Sterimol/B3: 3.04857
Sterimol/B4: 8.4849	Sterimol/L: 13.8297

Surface and Volume Properties
Accessible surface: 489.566	Positive charged surface: 261.055	Negative charged surface: 228.511	Volume: 268.5
Hydrophobic surface: 283.942	Hydrophilic surface: 205.624

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs02206385
NANOSIN-ZINC04418578