MMsINC Database Search


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MMsINC code: MMs00281778

Type: Neutral
Formula: C₁₈H₁₇NO₂S₂

SMILES:

S1\C(=C/c2c3c(cccc3)c(OCC(C)C)cc2)\C(=O)NC1=S

InChI:

InChI=1/C18H17NO2S2/c1-11(2)10-21-15-8-7-12(13-5-3-4-6-14(13)15)9-16-17(20)19-18(22)23-16/h3-9,11H,10H2,1-2H3,(H,19,20,22)/b16-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.9352 kcal/mol

Physical Properties
Molecular Weight: 343.471 g/mol	logS: -7.00295	SlogP: 4.3634	Reactive groups: 0

Topological Properties
Globularity: 0.0254227	Sterimol/B1: 2.41066	Sterimol/B2: 4.0679	Sterimol/B3: 6.61578
Sterimol/B4: 6.83244	Sterimol/L: 15.735

Surface and Volume Properties
Accessible surface: 594.226	Positive charged surface: 292.044	Negative charged surface: 289.559	Volume: 318.625
Hydrophobic surface: 362.689	Hydrophilic surface: 231.537

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.