MMsINC Database Search


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MMsINC code: MMs02255984

Type: Neutral
Formula: C₂₀H₂₄N₂O₂S₂

SMILES:

S(CC\N=C\c1ccccc1O)CCSCC\N=C\c1ccccc1O

InChI:

InChI=1/C20H24N2O2S2/c23-19-7-3-1-5-17(19)15-21-9-11-25-13-14-26-12-10-22-16-18-6-2-4-8-20(18)24/h1-8,15-16,23-24H,9-14H2/b21-15+,22-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.22 kcal/mol

Physical Properties
Molecular Weight: 388.556 g/mol	logS: -4.64084	SlogP: 4.1022	Reactive groups: 0

Topological Properties
Globularity: 0.021145	Sterimol/B1: 2.39901	Sterimol/B2: 3.51332	Sterimol/B3: 3.80654
Sterimol/B4: 5.24836	Sterimol/L: 25.9457

Surface and Volume Properties
Accessible surface: 750.324	Positive charged surface: 506.691	Negative charged surface: 243.633	Volume: 380.5
Hydrophobic surface: 578.041	Hydrophilic surface: 172.283

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.