MMsINC Database Search


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MMsINC code: MMs02959962

Type: Neutral
Formula: C₂₀H₁₈N₄S

SMILES:

s1cc(c2c1ncnc2N(CCc1ncccc1)C)-c1ccccc1

InChI:

InChI=1/C20H18N4S/c1-24(12-10-16-9-5-6-11-21-16)19-18-17(15-7-3-2-4-8-15)13-25-20(18)23-14-22-19/h2-9,11,13-14H,10,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.799 kcal/mol

Physical Properties
Molecular Weight: 346.458 g/mol	logS: -5.94187	SlogP: 4.43217	Reactive groups: 0

Topological Properties
Globularity: 0.210215	Sterimol/B1: 2.01452	Sterimol/B2: 5.00353	Sterimol/B3: 6.52118
Sterimol/B4: 6.97629	Sterimol/L: 14.8408

Surface and Volume Properties
Accessible surface: 567.042	Positive charged surface: 358.626	Negative charged surface: 205.063	Volume: 336.25
Hydrophobic surface: 493.104	Hydrophilic surface: 73.938

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.