MMsINC Database Search


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MMsINC code: MMs02647193

Type: Neutral
Formula: C₁₄H₁₆N₂O₃S

SMILES:

S=C1NC(C(OCC)=O)C(=O)N1c1ccc(cc1)CC

InChI:

InChI=1/C14H16N2O3S/c1-3-9-5-7-10(8-6-9)16-12(17)11(15-14(16)20)13(18)19-4-2/h5-8,11H,3-4H2,1-2H3,(H,15,20)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5427 kcal/mol

Physical Properties
Molecular Weight: 292.359 g/mol	logS: -4.81783	SlogP: 1.40177	Reactive groups: 0

Topological Properties
Globularity: 0.0692434	Sterimol/B1: 2.36806	Sterimol/B2: 3.53929	Sterimol/B3: 3.85675
Sterimol/B4: 7.89221	Sterimol/L: 15.9749

Surface and Volume Properties
Accessible surface: 546.516	Positive charged surface: 322.891	Negative charged surface: 223.625	Volume: 271.25
Hydrophobic surface: 335.941	Hydrophilic surface: 210.575

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.