MMsINC Database Search


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MMsINC code: MMs03373776

Type: Neutral
Formula: C₁₄H₂₀N₂O₃S

SMILES:

S(CC(N)C(O)=O)CC(=O)N(C(C)C)c1ccccc1

InChI:

InChI=1/C14H20N2O3S/c1-10(2)16(11-6-4-3-5-7-11)13(17)9-20-8-12(15)14(18)19/h3-7,10,12H,8-9,15H2,1-2H3,(H,18,19)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.628 kcal/mol

Physical Properties
Molecular Weight: 296.391 g/mol	logS: -2.81448	SlogP: 1.5731	Reactive groups: 0

Topological Properties
Globularity: 0.0499055	Sterimol/B1: 2.43579	Sterimol/B2: 2.56942	Sterimol/B3: 4.78255
Sterimol/B4: 7.33015	Sterimol/L: 16.3384

Surface and Volume Properties
Accessible surface: 536.707	Positive charged surface: 325.806	Negative charged surface: 210.902	Volume: 279.625
Hydrophobic surface: 307.634	Hydrophilic surface: 229.073

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.