MMsINC Database Search


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MMsINC code: MMs01212168

Type: Neutral
Formula: C₁₄H₁₈N₂O₂S

SMILES:

S1CC(=O)N(CC(=O)NCC)C1c1ccccc1C

InChI:

InChI=1/C14H18N2O2S/c1-3-15-12(17)8-16-13(18)9-19-14(16)11-7-5-4-6-10(11)2/h4-7,14H,3,8-9H2,1-2H3,(H,15,17)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.0761 kcal/mol

Physical Properties
Molecular Weight: 278.376 g/mol	logS: -3.42017	SlogP: 1.80062	Reactive groups: 0

Topological Properties
Globularity: 0.222232	Sterimol/B1: 3.20553	Sterimol/B2: 4.27505	Sterimol/B3: 4.49808
Sterimol/B4: 7.40893	Sterimol/L: 12.825

Surface and Volume Properties
Accessible surface: 512.562	Positive charged surface: 321.723	Negative charged surface: 190.839	Volume: 266.75
Hydrophobic surface: 380.22	Hydrophilic surface: 132.342

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.