MMsINC Database Search


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MMsINC code: MMs02623275

Type: Neutral
Formula: C₂₃H₁₈N₄S

SMILES:

S\1c2c(N/C/1=N/N=C/c1c3c(n(c1)Cc1ccccc1)cccc3)cccc2

InChI:

InChI=1/C23H18N4S/c1-2-8-17(9-3-1)15-27-16-18(19-10-4-6-12-21(19)27)14-24-26-23-25-20-11-5-7-13-22(20)28-23/h1-14,16H,15H2,(H,25,26)/b24-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.5135 kcal/mol

Physical Properties
Molecular Weight: 382.491 g/mol	logS: -6.27118	SlogP: 5.8637	Reactive groups: 0

Topological Properties
Globularity: 0.0472341	Sterimol/B1: 2.42181	Sterimol/B2: 3.58457	Sterimol/B3: 5.81111
Sterimol/B4: 6.58328	Sterimol/L: 19.5766

Surface and Volume Properties
Accessible surface: 660.213	Positive charged surface: 361.086	Negative charged surface: 293.839	Volume: 372.125
Hydrophobic surface: 530.021	Hydrophilic surface: 130.192

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

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Ions/Tautomers related molecules: no related molecules available.