MMsINC Database Search


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MMsINC code: MMs01006027

Type: Neutral
Formula: C₂₀H₂₀N₄OS₂

SMILES:

s1cccc1CCNC(=O)CCc1nc2cccnc2n1Cc1sccc1

InChI:

InChI=1/C20H20N4OS2/c25-19(21-11-9-15-4-2-12-26-15)8-7-18-23-17-6-1-10-22-20(17)24(18)14-16-5-3-13-27-16/h1-6,10,12-13H,7-9,11,14H2,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.0992 kcal/mol

Physical Properties
Molecular Weight: 396.539 g/mol	logS: -4.80946	SlogP: 4.16044	Reactive groups: 0

Topological Properties
Globularity: 0.0383466	Sterimol/B1: 2.42892	Sterimol/B2: 3.49608	Sterimol/B3: 3.6186
Sterimol/B4: 9.43071	Sterimol/L: 19.7434

Surface and Volume Properties
Accessible surface: 675.28	Positive charged surface: 396.463	Negative charged surface: 278.817	Volume: 371.25
Hydrophobic surface: 592.36	Hydrophilic surface: 82.92

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.