MMsINC Database Search


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MMsINC code: MMs01955935

Type: Neutral
Formula: C₂₀H₁₈N₄S

SMILES:

S(Cc1cc(ccc1)C)c1ncnc2n(ncc12)-c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.2087 kcal/mol

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

Topological Properties
Globularity: 0.0397304	Sterimol/B1: 3.90834	Sterimol/B2: 4.04803	Sterimol/B3: 4.08464
Sterimol/B4: 4.32523	Sterimol/L: 20.1775

Surface and Volume Properties
Accessible surface: 633.742	Positive charged surface: 390.873	Negative charged surface: 236.617	Volume: 338.875
Hydrophobic surface: 538.945	Hydrophilic surface: 94.797

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.