MMsINC Database Search


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MMsINC code: MMs00605084

Type: Neutral
Formula: C₁₇H₂₀N₂OS

SMILES:

S=C(Nc1cc(cc(c1)C)C)NCC(O)c1ccccc1

InChI:

InChI=1/C17H20N2OS/c1-12-8-13(2)10-15(9-12)19-17(21)18-11-16(20)14-6-4-3-5-7-14/h3-10,16,20H,11H2,1-2H3,(H2,18,19,21)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.1689 kcal/mol

Physical Properties
Molecular Weight: 300.426 g/mol	logS: -5.15803	SlogP: 3.41894	Reactive groups: 0

Topological Properties
Globularity: 0.0442236	Sterimol/B1: 2.00186	Sterimol/B2: 3.37957	Sterimol/B3: 4.20212
Sterimol/B4: 7.08919	Sterimol/L: 17.5409

Surface and Volume Properties
Accessible surface: 573.901	Positive charged surface: 335.055	Negative charged surface: 238.846	Volume: 300.75
Hydrophobic surface: 451.202	Hydrophilic surface: 122.699

Pharmacophoric Properties
Hydrogen bond donors: 3	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.