MMsINC Database Search


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MMsINC code: MMs00667285

Type: Neutral
Formula: C₁₉H₂₀N₆OS

SMILES:

S=C(Nc1cc(OC)ccc1)NC(Nc1nc(c2c(n1)cc(cc2)C)C)=N

InChI:

InChI=1/C19H20N6OS/c1-11-7-8-15-12(2)21-18(23-16(15)9-11)24-17(20)25-19(27)22-13-5-4-6-14(10-13)26-3/h4-10H,1-3H3,(H4,20,21,22,23,24,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.744 kcal/mol

Physical Properties
Molecular Weight: 380.476 g/mol	logS: -7.10527	SlogP: 3.58851	Reactive groups: 0

Topological Properties
Globularity: 0.0173196	Sterimol/B1: 2.4029	Sterimol/B2: 2.96519	Sterimol/B3: 3.41215
Sterimol/B4: 6.51192	Sterimol/L: 21.9421

Surface and Volume Properties
Accessible surface: 658.522	Positive charged surface: 427.846	Negative charged surface: 224.449	Volume: 352.125
Hydrophobic surface: 474.21	Hydrophilic surface: 184.312

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.