MMsINC Database Search


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MMsINC code: MMs01818723

Type: Neutral
Formula: C₂₀H₂₀N₄OS₂

SMILES:

s1c2CCCCc2c2c1N=C(SCc1[nH]c3c(n1)cccc3)N(CC)C2=O

InChI:

InChI=1/C20H20N4OS2/c1-2-24-19(25)17-12-7-3-6-10-15(12)27-18(17)23-20(24)26-11-16-21-13-8-4-5-9-14(13)22-16/h4-5,8-9H,2-3,6-7,10-11H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.6473 kcal/mol

Physical Properties
Molecular Weight: 396.539 g/mol	logS: -6.53375	SlogP: 5.16614	Reactive groups: 0

Topological Properties
Globularity: 0.0378054	Sterimol/B1: 2.49284	Sterimol/B2: 3.09732	Sterimol/B3: 4.74984
Sterimol/B4: 8.34577	Sterimol/L: 19.8314

Surface and Volume Properties
Accessible surface: 654.104	Positive charged surface: 419.962	Negative charged surface: 234.143	Volume: 360.5
Hydrophobic surface: 530.361	Hydrophilic surface: 123.743

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.