MMsINC Database Search


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MMsINC code: MMs02902530

Type: Neutral
Formula: C₁₀H₁₂N₂O₄S

SMILES:

S(Oc1cc2c([nH]cc2CCN)cc1)(O)(=O)=O

InChI:

InChI=1/C10H12N2O4S/c11-4-3-7-6-12-10-2-1-8(5-9(7)10)16-17(13,14)15/h1-2,5-6,12H,3-4,11H2,(H,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.8091 kcal/mol

Physical Properties
Molecular Weight: 256.282 g/mol	logS: -1.58402	SlogP: 0.28497	Reactive groups: 0

Topological Properties
Globularity: 0.0775731	Sterimol/B1: 2.79649	Sterimol/B2: 3.30236	Sterimol/B3: 3.76651
Sterimol/B4: 5.99174	Sterimol/L: 12.0395

Surface and Volume Properties
Accessible surface: 440.566	Positive charged surface: 257.471	Negative charged surface: 178.373	Volume: 210.375
Hydrophobic surface: 197.658	Hydrophilic surface: 242.908

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: no related molecules available.