MMsINC Database Search


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MMsINC code: MMs00676138

Type: Neutral
Formula: C₁₈H₁₅NO₂S₂

SMILES:

S1\C(=C\c2ccccc2O)\C(=O)N(CCc2ccccc2)C1=S

InChI:

InChI=1/C18H15NO2S2/c20-15-9-5-4-8-14(15)12-16-17(21)19(18(22)23-16)11-10-13-6-2-1-3-7-13/h1-9,12,20H,10-11H2/b16-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9715 kcal/mol

Physical Properties
Molecular Weight: 341.455 g/mol	logS: -5.70537	SlogP: 3.83607	Reactive groups: 0

Topological Properties
Globularity: 0.0139052	Sterimol/B1: 2.76527	Sterimol/B2: 2.93172	Sterimol/B3: 3.95699
Sterimol/B4: 6.07663	Sterimol/L: 18.5665

Surface and Volume Properties
Accessible surface: 576.183	Positive charged surface: 281.116	Negative charged surface: 295.068	Volume: 311.75
Hydrophobic surface: 406.249	Hydrophilic surface: 169.934

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.