MMsINC Database Search


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MMsINC code: MMs01983958

Type: Neutral
Formula: C₁₈H₁₆N₂O₂S₃

SMILES:

S1\C(=C\c2sccc2)\C(=O)N(CC(=O)Nc2cccc(C)c2C)C1=S

InChI:

InChI=1/C18H16N2O2S3/c1-11-5-3-7-14(12(11)2)19-16(21)10-20-17(22)15(25-18(20)23)9-13-6-4-8-24-13/h3-9H,10H2,1-2H3,(H,19,21)/b15-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.965 kcal/mol

Physical Properties
Molecular Weight: 388.536 g/mol	logS: -6.67544	SlogP: 4.20484	Reactive groups: 0

Topological Properties
Globularity: 0.0655178	Sterimol/B1: 3.04982	Sterimol/B2: 4.2659	Sterimol/B3: 4.6061
Sterimol/B4: 6.96333	Sterimol/L: 19.006

Surface and Volume Properties
Accessible surface: 612.327	Positive charged surface: 284.615	Negative charged surface: 327.711	Volume: 343.125
Hydrophobic surface: 456.288	Hydrophilic surface: 156.039

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.