MMsINC Database Search


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MMsINC code: MMs01212509

Type: Neutral
Formula: C₁₅H₂₀N₂O₂S

SMILES:

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

InChI:

InChI=1/C15H20N2O2S/c1-4-16-14(19)11(3)17-13(18)9-20-15(17)12-8-6-5-7-10(12)2/h5-8,11,15H,4,9H2,1-3H3,(H,16,19)/t11-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4708 kcal/mol

Physical Properties
Molecular Weight: 292.403 g/mol	logS: -3.74738	SlogP: 2.18912	Reactive groups: 0

Topological Properties
Globularity: 0.210629	Sterimol/B1: 3.248	Sterimol/B2: 4.05181	Sterimol/B3: 4.63545
Sterimol/B4: 6.44439	Sterimol/L: 14.0293

Surface and Volume Properties
Accessible surface: 516.885	Positive charged surface: 323.239	Negative charged surface: 193.646	Volume: 283.125
Hydrophobic surface: 375.076	Hydrophilic surface: 141.809

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.