MMsINC Database Search


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MMsINC code: MMs02520783

Type: Neutral
Formula: C₁₄H₂₂N₂O₂S

SMILES:

s1cccc1C(N1CCOCC1)C(NC(=O)CC)C

InChI:

InChI=1/C14H22N2O2S/c1-3-13(17)15-11(2)14(12-5-4-10-19-12)16-6-8-18-9-7-16/h4-5,10-11,14H,3,6-9H2,1-2H3,(H,15,17)/t11-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.182 kcal/mol

Physical Properties
Molecular Weight: 282.408 g/mol	logS: -2.06339	SlogP: 2.1316	Reactive groups: 0

Topological Properties
Globularity: 0.113843	Sterimol/B1: 3.04233	Sterimol/B2: 3.76051	Sterimol/B3: 3.92534
Sterimol/B4: 7.38951	Sterimol/L: 14.4689

Surface and Volume Properties
Accessible surface: 512.118	Positive charged surface: 362.302	Negative charged surface: 149.816	Volume: 279.5
Hydrophobic surface: 432.3	Hydrophilic surface: 79.818

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02520784
NIH-ZINC00251443