MMsINC Database Search


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MMsINC code: MMs01093663

Type: Neutral
Formula: C₂₁H₂₀N₄OS

SMILES:

S=C(Nc1ccc(N=Nc2ccc(cc2)C)cc1)Nc1ccc(OC)cc1

InChI:

InChI=1/C21H20N4OS/c1-15-3-5-18(6-4-15)24-25-19-9-7-16(8-10-19)22-21(27)23-17-11-13-20(26-2)14-12-17/h3-14H,1-2H3,(H2,22,23,27)/b25-24-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=228.126 kcal/mol

Physical Properties
Molecular Weight: 376.484 g/mol	logS: -6.88579	SlogP: 6.22792	Reactive groups: 0

Topological Properties
Globularity: 0.0285258	Sterimol/B1: 2.04946	Sterimol/B2: 2.68802	Sterimol/B3: 4.25998
Sterimol/B4: 7.5014	Sterimol/L: 20.4704

Surface and Volume Properties
Accessible surface: 646.8	Positive charged surface: 385.292	Negative charged surface: 261.508	Volume: 358.375
Hydrophobic surface: 552.522	Hydrophilic surface: 94.278

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: 1

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Ions/Tautomers related molecules: no related molecules available.