MMsINC Database Search


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MMsINC code: MMs00327849

Type: Neutral
Formula: C₁₂H₁₃NO₃S

SMILES:

S1CCC(NC(=O)c2cc(OC)ccc2)C1=O

InChI:

InChI=1/C12H13NO3S/c1-16-9-4-2-3-8(7-9)11(14)13-10-5-6-17-12(10)15/h2-4,7,10H,5-6H2,1H3,(H,13,14)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.4463 kcal/mol

Physical Properties
Molecular Weight: 251.306 g/mol	logS: -3.31119	SlogP: 1.4571	Reactive groups: 0

Topological Properties
Globularity: 0.0348046	Sterimol/B1: 3.04168	Sterimol/B2: 3.07645	Sterimol/B3: 3.85149
Sterimol/B4: 4.87241	Sterimol/L: 15.3079

Surface and Volume Properties
Accessible surface: 463.384	Positive charged surface: 282.1	Negative charged surface: 181.284	Volume: 228
Hydrophobic surface: 330.33	Hydrophilic surface: 133.054

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.