MMsINC Database Search


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MMsINC code: MMs01237072

Type: Neutral
Formula: C₂₁H₁₈N₄S

SMILES:

s1c(c(nc1Nc1nc(cc(n1)C)C)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C21H18N4S/c1-14-13-15(2)23-20(22-14)25-21-24-18(16-9-5-3-6-10-16)19(26-21)17-11-7-4-8-12-17/h3-13H,1-2H3,(H,22,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5501 kcal/mol

Physical Properties
Molecular Weight: 358.469 g/mol	logS: -7.39831	SlogP: 5.62754	Reactive groups: 0

Topological Properties
Globularity: 0.0330043	Sterimol/B1: 3.00429	Sterimol/B2: 3.27789	Sterimol/B3: 3.37212
Sterimol/B4: 8.25912	Sterimol/L: 16.8633

Surface and Volume Properties
Accessible surface: 624.834	Positive charged surface: 382.841	Negative charged surface: 241.993	Volume: 346.625
Hydrophobic surface: 552.375	Hydrophilic surface: 72.459

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: 1

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Ions/Tautomers related molecules: no related molecules available.