MMsINC Database Search


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MMsINC code: MMs00632816

Type: Neutral
Formula: C₁₄H₁₆N₂O₃S

SMILES:

S=C1N(C(=O)CN1CC(OC)=O)c1ccc(cc1)CC

InChI:

InChI=1/C14H16N2O3S/c1-3-10-4-6-11(7-5-10)16-12(17)8-15(14(16)20)9-13(18)19-2/h4-7H,3,8-9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1927 kcal/mol

Physical Properties
Molecular Weight: 292.359 g/mol	logS: -4.62157	SlogP: 1.35547	Reactive groups: 1

Topological Properties
Globularity: 0.0714658	Sterimol/B1: 3.27833	Sterimol/B2: 4.04867	Sterimol/B3: 4.39502
Sterimol/B4: 4.541	Sterimol/L: 17.3452

Surface and Volume Properties
Accessible surface: 532.041	Positive charged surface: 343.391	Negative charged surface: 188.649	Volume: 270.5
Hydrophobic surface: 363.261	Hydrophilic surface: 168.78

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.