MMsINC Database Search


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MMsINC code: MMs00141391

Type: Neutral
Formula: C₁₄H₂₀N₂O₃S

SMILES:

S(=O)(=O)(N1CCCC1C(=O)NCC)c1ccc(cc1)C

InChI:

InChI=1/C14H20N2O3S/c1-3-15-14(17)13-5-4-10-16(13)20(18,19)12-8-6-11(2)7-9-12/h6-9,13H,3-5,10H2,1-2H3,(H,15,17)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.232 kcal/mol

Physical Properties
Molecular Weight: 296.391 g/mol	logS: -2.82452	SlogP: 1.28422	Reactive groups: 0

Topological Properties
Globularity: 0.100684	Sterimol/B1: 2.38417	Sterimol/B2: 3.38161	Sterimol/B3: 4.88521
Sterimol/B4: 7.11871	Sterimol/L: 15.6377

Surface and Volume Properties
Accessible surface: 529.648	Positive charged surface: 344.251	Negative charged surface: 185.397	Volume: 279.5
Hydrophobic surface: 429.5	Hydrophilic surface: 100.148

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.