MMsINC Database Search


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MMsINC code: MMs03427052

Type: Neutral
Formula: C₁₇H₁₈N₄S

SMILES:

S(c1c2c(nc(nc2N)N)ccc1)c1ccc(cc1)C(C)C

InChI:

InChI=1/C17H18N4S/c1-10(2)11-6-8-12(9-7-11)22-14-5-3-4-13-15(14)16(18)21-17(19)20-13/h3-10H,1-2H3,(H4,18,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.413 kcal/mol

Physical Properties
Molecular Weight: 310.425 g/mol	logS: -6.8388	SlogP: 4.0688	Reactive groups: 0

Topological Properties
Globularity: 0.043198	Sterimol/B1: 3.32118	Sterimol/B2: 3.5953	Sterimol/B3: 4.12257
Sterimol/B4: 5.68703	Sterimol/L: 17.4975

Surface and Volume Properties
Accessible surface: 551.465	Positive charged surface: 359.713	Negative charged surface: 185.992	Volume: 296.375
Hydrophobic surface: 320.688	Hydrophilic surface: 230.777

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

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Ions/Tautomers related molecules: no related molecules available.