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MMsINC code: MMs02191839

Type: Neutral
Formula: C₁₁H₁₃NO₂S

SMILES:

S=C(Cc1ccc(N(C)C)cc1)C(O)=O

InChI:

InChI=1/C11H13NO2S/c1-12(2)9-5-3-8(4-6-9)7-10(15)11(13)14/h3-6H,7H2,1-2H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6367 kcal/mol

Physical Properties
Molecular Weight: 223.296 g/mol	logS: -2.92779	SlogP: 1.74957	Reactive groups: 0

Topological Properties
Globularity: 0.0635824	Sterimol/B1: 2.3547	Sterimol/B2: 3.2638	Sterimol/B3: 3.81788
Sterimol/B4: 4.89154	Sterimol/L: 14.018

Surface and Volume Properties
Accessible surface: 432.696	Positive charged surface: 286.74	Negative charged surface: 145.956	Volume: 212.875
Hydrophobic surface: 282.632	Hydrophilic surface: 150.064

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02191840
NANOSIN-ZINC00254977