MMsINC Database Search


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MMsINC code: MMs01359716

Type: Neutral
Formula: C₁₄H₁₉NO₃S

SMILES:

s1cccc1CC(OCC(=O)N1CCC(CC1)C)=O

InChI:

InChI=1/C14H19NO3S/c1-11-4-6-15(7-5-11)13(16)10-18-14(17)9-12-3-2-8-19-12/h2-3,8,11H,4-7,9-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.3581 kcal/mol

Physical Properties
Molecular Weight: 281.376 g/mol	logS: -2.9707	SlogP: 2.09227	Reactive groups: 1

Topological Properties
Globularity: 0.0424005	Sterimol/B1: 2.50587	Sterimol/B2: 3.28721	Sterimol/B3: 4.11439
Sterimol/B4: 5.3896	Sterimol/L: 17.2759

Surface and Volume Properties
Accessible surface: 541.659	Positive charged surface: 351.669	Negative charged surface: 189.99	Volume: 270.125
Hydrophobic surface: 447.196	Hydrophilic surface: 94.463

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.