MMsINC Database Search


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MMsINC code: MMs01065441

Type: Neutral
Formula: C₁₈H₂₀N₄OS

SMILES:

S(C)c1nc(CC)c(cn1)C(=O)NCCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C18H20N4OS/c1-3-15-14(11-21-18(22-15)24-2)17(23)19-9-8-12-10-20-16-7-5-4-6-13(12)16/h4-7,10-11,20H,3,8-9H2,1-2H3,(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.9176 kcal/mol

Physical Properties
Molecular Weight: 340.451 g/mol	logS: -4.69144	SlogP: 3.21464	Reactive groups: 0

Topological Properties
Globularity: 0.0813853	Sterimol/B1: 2.52301	Sterimol/B2: 4.02184	Sterimol/B3: 5.352
Sterimol/B4: 8.07653	Sterimol/L: 18.3611

Surface and Volume Properties
Accessible surface: 622.177	Positive charged surface: 394.684	Negative charged surface: 222.84	Volume: 327.375
Hydrophobic surface: 460.757	Hydrophilic surface: 161.42

Pharmacophoric Properties
Hydrogen bond donors: 2	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.