MMsINC Database Search


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MMsINC code: MMs00230740

Type: Neutral
Formula: C₁₆H₁₇NO₂S₂

SMILES:

S1\C(=C/c2ccccc2O)\C(=O)N(C2CCCCC2)C1=S

InChI:

InChI=1/C16H17NO2S2/c18-13-9-5-4-6-11(13)10-14-15(19)17(16(20)21-14)12-7-2-1-3-8-12/h4-6,9-10,12,18H,1-3,7-8H2/b14-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.8819 kcal/mol

Physical Properties
Molecular Weight: 319.449 g/mol	logS: -5.34714	SlogP: 3.9261	Reactive groups: 0

Topological Properties
Globularity: 0.0485722	Sterimol/B1: 2.91783	Sterimol/B2: 3.50763	Sterimol/B3: 3.52672
Sterimol/B4: 5.90562	Sterimol/L: 16.3923

Surface and Volume Properties
Accessible surface: 522.184	Positive charged surface: 290.437	Negative charged surface: 231.747	Volume: 289.375
Hydrophobic surface: 363.208	Hydrophilic surface: 158.976

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