MMsINC Database Search


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MMsINC code: MMs00580587

Type: Neutral
Formula: C₁₀H₁₂N₂O₃S

SMILES:

S(=O)(=O)(CC)c1cc2nc(oc2cc1)NC

InChI:

InChI=1/C10H12N2O3S/c1-3-16(13,14)7-4-5-9-8(6-7)12-10(11-2)15-9/h4-6H,3H2,1-2H3,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.4421 kcal/mol

Physical Properties
Molecular Weight: 240.283 g/mol	logS: -2.88099	SlogP: 1.6631	Reactive groups: 0

Topological Properties
Globularity: 0.0429167	Sterimol/B1: 2.4599	Sterimol/B2: 2.67848	Sterimol/B3: 4.13393
Sterimol/B4: 4.94133	Sterimol/L: 15.0781

Surface and Volume Properties
Accessible surface: 445.424	Positive charged surface: 288.355	Negative charged surface: 157.07	Volume: 211.75
Hydrophobic surface: 288.615	Hydrophilic surface: 156.809

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.