MMsINC Database Search


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MMsINC code: MMs01780459

Type: Neutral
Formula: C₁₇H₁₇NO₃S₂

SMILES:

S1\C(=C\C=2COc3c(C=2)cccc3)\C(=O)N(CCCOC)C1=S

InChI:

InChI=1/C17H17NO3S2/c1-20-8-4-7-18-16(19)15(23-17(18)22)10-12-9-13-5-2-3-6-14(13)21-11-12/h2-3,5-6,9-10H,4,7-8,11H2,1H3/b15-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.7413 kcal/mol

Physical Properties
Molecular Weight: 347.459 g/mol	logS: -5.29699	SlogP: 3.2431	Reactive groups: 0

Topological Properties
Globularity: 0.0329394	Sterimol/B1: 2.48973	Sterimol/B2: 3.66511	Sterimol/B3: 5.32836
Sterimol/B4: 5.41251	Sterimol/L: 19.4035

Surface and Volume Properties
Accessible surface: 590.772	Positive charged surface: 350.41	Negative charged surface: 240.362	Volume: 313.75
Hydrophobic surface: 436.791	Hydrophilic surface: 153.981

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.