MMsINC Database Search


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MMsINC code: MMs01866686

Type: Neutral
Formula: C₂₀H₁₈N₄S

SMILES:

S(Cc1ccccc1C)c1ncnc2n(ncc12)-c1ccc(cc1)C

InChI:

InChI=1/C20H18N4S/c1-14-7-9-17(10-8-14)24-19-18(11-23-24)20(22-13-21-19)25-12-16-6-4-3-5-15(16)2/h3-11,13H,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.5328 kcal/mol

Physical Properties
Molecular Weight: 346.458 g/mol	logS: -7.10123	SlogP: 4.99104	Reactive groups: 0

Topological Properties
Globularity: 0.0390624	Sterimol/B1: 3.52731	Sterimol/B2: 3.52825	Sterimol/B3: 3.88082
Sterimol/B4: 4.30515	Sterimol/L: 20.1698

Surface and Volume Properties
Accessible surface: 623.289	Positive charged surface: 380.468	Negative charged surface: 236.57	Volume: 337
Hydrophobic surface: 534.085	Hydrophilic surface: 89.204

Pharmacophoric Properties
Hydrogen bond donors: 0	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.