MMsINC Database Search


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MMsINC code: MMs00269290

Type: Neutral
Formula: C₁₇H₂₁NO₂S

SMILES:

S(CCC(O)=O)c1c2c(nc(C)c1CCCC)cccc2

InChI:

InChI=1/C17H21NO2S/c1-3-4-7-13-12(2)18-15-9-6-5-8-14(15)17(13)21-11-10-16(19)20/h5-6,8-9H,3-4,7,10-11H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.0196 kcal/mol

Physical Properties
Molecular Weight: 303.426 g/mol	logS: -4.8921	SlogP: 4.45259	Reactive groups: 0

Topological Properties
Globularity: 0.14708	Sterimol/B1: 2.47223	Sterimol/B2: 5.34666	Sterimol/B3: 5.47677
Sterimol/B4: 7.59058	Sterimol/L: 12.9866

Surface and Volume Properties
Accessible surface: 556.834	Positive charged surface: 348.052	Negative charged surface: 205.25	Volume: 302.625
Hydrophobic surface: 398.434	Hydrophilic surface: 158.4

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs00269291
ASINEX-ZINC02333421