MMsINC Database Search


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MMsINC code: MMs02264164

Type: Neutral
Formula: C₂₁H₂₀N₂OS₂

SMILES:

S1CCCSC1c1c2c(cncc2)c(c2c1[nH]c1c2cc(OC)cc1)C

InChI:

InChI=1/C21H20N2OS2/c1-12-16-11-22-7-6-14(16)19(21-25-8-3-9-26-21)20-18(12)15-10-13(24-2)4-5-17(15)23-20/h4-7,10-11,21,23H,3,8-9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.3876 kcal/mol

Physical Properties
Molecular Weight: 380.536 g/mol	logS: -6.85416	SlogP: 6.15052	Reactive groups: 0

Topological Properties
Globularity: 0.0376669	Sterimol/B1: 3.34207	Sterimol/B2: 3.65826	Sterimol/B3: 3.66892
Sterimol/B4: 8.81713	Sterimol/L: 15.5678

Surface and Volume Properties
Accessible surface: 594.762	Positive charged surface: 389.878	Negative charged surface: 183.583	Volume: 352.5
Hydrophobic surface: 508.034	Hydrophilic surface: 86.728

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0

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Ions/Tautomers related molecules: no related molecules available.