MMsINC Database Search


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MMsINC code: MMs02803747

Type: Neutral
Formula: C₂₂H₂₀N₂OS₂

SMILES:

S1\C(=C\c2c3c(n(c2)C(C)C)cccc3)\C(=O)N(c2ccccc2C)C1=S

InChI:

InChI=1/C22H20N2OS2/c1-14(2)23-13-16(17-9-5-7-11-19(17)23)12-20-21(25)24(22(26)27-20)18-10-6-4-8-15(18)3/h4-14H,1-3H3/b20-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.577 kcal/mol

Physical Properties
Molecular Weight: 392.547 g/mol	logS: -7.06061	SlogP: 6.03192	Reactive groups: 0

Topological Properties
Globularity: 0.0698571	Sterimol/B1: 2.39141	Sterimol/B2: 4.35607	Sterimol/B3: 5.87902
Sterimol/B4: 6.71599	Sterimol/L: 17.6846

Surface and Volume Properties
Accessible surface: 646.55	Positive charged surface: 314.518	Negative charged surface: 326.299	Volume: 373.75
Hydrophobic surface: 490.01	Hydrophilic surface: 156.54

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.