MMsINC Database Search


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MMsINC code: MMs02893818

Type: Neutral
Formula: C₁₀H₉NO₂S

SMILES:

s1cc(c2c1cccc2)C(N)C(O)=O

InChI:

InChI=1/C10H9NO2S/c11-9(10(12)13)7-5-14-8-4-2-1-3-6(7)8/h1-5,9H,11H2,(H,12,13)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.9294 kcal/mol

Physical Properties
Molecular Weight: 207.253 g/mol	logS: -2.54607	SlogP: 2.0812	Reactive groups: 0

Topological Properties
Globularity: 0.0997806	Sterimol/B1: 2.60396	Sterimol/B2: 2.61682	Sterimol/B3: 3.541
Sterimol/B4: 6.16518	Sterimol/L: 11.0032

Surface and Volume Properties
Accessible surface: 381.298	Positive charged surface: 186.82	Negative charged surface: 190.075	Volume: 184.125
Hydrophobic surface: 245.907	Hydrophilic surface: 135.391

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02893819
PUBCHEM-ZINC02527697