MMsINC Database Search


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MMsINC code: MMs01267638

Type: Neutral
Formula: C₂₁H₁₈N₄S

SMILES:

s1c2CCCCc2c2c1nc(nc2Nc1ccccc1)-c1cccnc1

InChI:

InChI=1/C21H18N4S/c1-2-8-15(9-3-1)23-20-18-16-10-4-5-11-17(16)26-21(18)25-19(24-20)14-7-6-12-22-13-14/h1-3,6-9,12-13H,4-5,10-11H2,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.2813 kcal/mol

Physical Properties
Molecular Weight: 358.469 g/mol	logS: -7.00058	SlogP: 5.37564	Reactive groups: 0

Topological Properties
Globularity: 0.0294167	Sterimol/B1: 2.67453	Sterimol/B2: 2.80203	Sterimol/B3: 3.12846
Sterimol/B4: 10.3697	Sterimol/L: 16.0636

Surface and Volume Properties
Accessible surface: 587.946	Positive charged surface: 368.811	Negative charged surface: 210.504	Volume: 339
Hydrophobic surface: 535.775	Hydrophilic surface: 52.171

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

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Ions/Tautomers related molecules: no related molecules available.