MMsINC Database Search


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MMsINC code: MMs00396258

Type: Neutral
Formula: C₂₂H₁₇NO₂S₂

SMILES:

S1\C(=C/c2oc(cc2)-c2ccccc2)\C(=O)N(CCc2ccccc2)C1=S

InChI:

InChI=1/C22H17NO2S2/c24-21-20(15-18-11-12-19(25-18)17-9-5-2-6-10-17)27-22(26)23(21)14-13-16-7-3-1-4-8-16/h1-12,15H,13-14H2/b20-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.431 kcal/mol

Physical Properties
Molecular Weight: 391.515 g/mol	logS: -8.21407	SlogP: 5.39047	Reactive groups: 0

Topological Properties
Globularity: 0.0317754	Sterimol/B1: 2.57642	Sterimol/B2: 3.79034	Sterimol/B3: 3.83905
Sterimol/B4: 9.4509	Sterimol/L: 15.5814

Surface and Volume Properties
Accessible surface: 626.285	Positive charged surface: 298.143	Negative charged surface: 328.142	Volume: 366
Hydrophobic surface: 504.941	Hydrophilic surface: 121.344

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.