MMsINC Database Search


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MMsINC code: MMs02170232

Type: Neutral
Formula: C₁₄H₂₀N₂O₂S

SMILES:

S1C(C)(C)C(NC1c1ccc(N(C)C)cc1)C(O)=O

InChI:

InChI=1/C14H20N2O2S/c1-14(2)11(13(17)18)15-12(19-14)9-5-7-10(8-6-9)16(3)4/h5-8,11-12,15H,1-4H3,(H,17,18)/t11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5036 kcal/mol

Physical Properties
Molecular Weight: 280.392 g/mol	logS: -2.7245	SlogP: 2.4149	Reactive groups: 0

Topological Properties
Globularity: 0.0576784	Sterimol/B1: 2.49234	Sterimol/B2: 3.20184	Sterimol/B3: 3.85969
Sterimol/B4: 5.70359	Sterimol/L: 14.7354

Surface and Volume Properties
Accessible surface: 505.708	Positive charged surface: 343.668	Negative charged surface: 162.04	Volume: 271.5
Hydrophobic surface: 352.825	Hydrophilic surface: 152.883

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02170233
MAYBRIDGE-ZINC04347826