MMsINC Database Search


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MMsINC code: MMs03742935

Type: Neutral
Formula: C₂₄H₂₀N₂O₂S₂

SMILES:

S1\C(=C/c2ccc(OCc3cc(ccc3)C)cc2)\C(=O)N(Cc2cccnc2)C1=S

InChI:

InChI=1/C24H20N2O2S2/c1-17-4-2-5-19(12-17)16-28-21-9-7-18(8-10-21)13-22-23(27)26(24(29)30-22)15-20-6-3-11-25-14-20/h2-14H,15-16H2,1H3/b22-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.259 kcal/mol

Physical Properties
Molecular Weight: 432.568 g/mol	logS: -7.03991	SlogP: 5.90322	Reactive groups: 0

Topological Properties
Globularity: 0.0444824	Sterimol/B1: 2.39914	Sterimol/B2: 2.91971	Sterimol/B3: 5.90052
Sterimol/B4: 6.63308	Sterimol/L: 21.3412

Surface and Volume Properties
Accessible surface: 719.266	Positive charged surface: 401.441	Negative charged surface: 317.825	Volume: 402.625
Hydrophobic surface: 568.436	Hydrophilic surface: 150.83

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.