MMsINC Database Search


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MMsINC code: MMs00137763

Type: Neutral
Formula: C₁₂H₁₁NO₂S

SMILES:

s1cccc1CNc1cc(ccc1)C(O)=O

InChI:

InChI=1/C12H11NO2S/c14-12(15)9-3-1-4-10(7-9)13-8-11-5-2-6-16-11/h1-7,13H,8H2,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.9243 kcal/mol

Physical Properties
Molecular Weight: 233.291 g/mol	logS: -2.72531	SlogP: 3.3248	Reactive groups: 0

Topological Properties
Globularity: 0.0378238	Sterimol/B1: 2.52676	Sterimol/B2: 3.35926	Sterimol/B3: 3.85804
Sterimol/B4: 6.29102	Sterimol/L: 14.9645

Surface and Volume Properties
Accessible surface: 448.623	Positive charged surface: 228.13	Negative charged surface: 220.493	Volume: 217.375
Hydrophobic surface: 333.363	Hydrophilic surface: 115.26

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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

MMs00137764
ASINEX-ZINC00516956