MMsINC Database Search


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MMsINC code: MMs02671690

Type: Neutral
Formula: C₁₇H₂₀N₂O₂S

SMILES:

S(C1CCN(CC1)C(OCC)=O)c1c2c(ncc1)cccc2

InChI:

InChI=1/C17H20N2O2S/c1-2-21-17(20)19-11-8-13(9-12-19)22-16-7-10-18-15-6-4-3-5-14(15)16/h3-7,10,13H,2,8-9,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.1418 kcal/mol

Physical Properties
Molecular Weight: 316.425 g/mol	logS: -4.01781	SlogP: 3.9478	Reactive groups: 0

Topological Properties
Globularity: 0.0791431	Sterimol/B1: 2.08757	Sterimol/B2: 2.97229	Sterimol/B3: 5.19404
Sterimol/B4: 6.86305	Sterimol/L: 17.6766

Surface and Volume Properties
Accessible surface: 566.45	Positive charged surface: 388.219	Negative charged surface: 172.861	Volume: 305.375
Hydrophobic surface: 462.416	Hydrophilic surface: 104.034

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.