MMsINC Database Search


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MMsINC code: MMs00059905

Type: Neutral
Formula: C₁₂H₁₈N₂O₃S

SMILES:

S(=O)(=O)(NC(CC)C)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C12H18N2O3S/c1-4-9(2)14-18(16,17)12-7-5-11(6-8-12)13-10(3)15/h5-9,14H,4H2,1-3H3,(H,13,15)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.1999 kcal/mol

Physical Properties
Molecular Weight: 270.353 g/mol	logS: -2.2885	SlogP: 1.7218	Reactive groups: 0

Topological Properties
Globularity: 0.0695977	Sterimol/B1: 3.38358	Sterimol/B2: 3.77656	Sterimol/B3: 3.88901
Sterimol/B4: 4.9261	Sterimol/L: 16.268

Surface and Volume Properties
Accessible surface: 490.232	Positive charged surface: 294.229	Negative charged surface: 196.003	Volume: 250.625
Hydrophobic surface: 327.662	Hydrophilic surface: 162.57

Pharmacophoric Properties
Hydrogen bond donors: 2	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.