MMsINC Database Search


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MMsINC code: MMs02094449

Type: Neutral
Formula: C₁₈H₁₈N₄S

SMILES:

S(Cc1nc(nc(N(C)C)c1)-c1cccnc1)c1ccccc1

InChI:

InChI=1/C18H18N4S/c1-22(2)17-11-15(13-23-16-8-4-3-5-9-16)20-18(21-17)14-7-6-10-19-12-14/h3-12H,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.8638 kcal/mol

Physical Properties
Molecular Weight: 322.436 g/mol	logS: -4.89615	SlogP: 4.1633	Reactive groups: 0

Topological Properties
Globularity: 0.0521717	Sterimol/B1: 2.28241	Sterimol/B2: 3.51396	Sterimol/B3: 4.21148
Sterimol/B4: 10.8249	Sterimol/L: 16.143

Surface and Volume Properties
Accessible surface: 596.034	Positive charged surface: 410.304	Negative charged surface: 180.619	Volume: 317
Hydrophobic surface: 519.562	Hydrophilic surface: 76.472

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.