MMsINC Database Search


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MMsINC code: MMs02206385

Type: Neutral
Formula: C₁₅H₁₂N₂O₅S

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8338 kcal/mol

Physical Properties
Molecular Weight: 332.336 g/mol	logS: -3.45241	SlogP: 0.7669	Reactive groups: 0

Topological Properties
Globularity: 0.0207581	Sterimol/B1: 2.56123	Sterimol/B2: 2.5703	Sterimol/B3: 3.15175
Sterimol/B4: 8.21192	Sterimol/L: 14.4025

Surface and Volume Properties
Accessible surface: 499.6	Positive charged surface: 288.112	Negative charged surface: 211.488	Volume: 268.625
Hydrophobic surface: 283.743	Hydrophilic surface: 215.857

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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

MMs02206386
NANOSIN-ZINC04418578