MMsINC Database Search


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MMsINC code: MMs00682210

Type: Neutral
Formula: C₂₂H₁₈N₄O₂S

SMILES:

S=C(Nc1cc(ccc1C)-c1oc2cccnc2n1)NC(=O)Cc1ccccc1

InChI:

InChI=1/C22H18N4O2S/c1-14-9-10-16(21-26-20-18(28-21)8-5-11-23-20)13-17(14)24-22(29)25-19(27)12-15-6-3-2-4-7-15/h2-11,13H,12H2,1H3,(H2,24,25,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.171 kcal/mol

Physical Properties
Molecular Weight: 402.478 g/mol	logS: -8.80745	SlogP: 4.25389	Reactive groups: 0

Topological Properties
Globularity: 0.0355296	Sterimol/B1: 2.10324	Sterimol/B2: 3.61065	Sterimol/B3: 3.72753
Sterimol/B4: 11.6887	Sterimol/L: 17.8882

Surface and Volume Properties
Accessible surface: 684.055	Positive charged surface: 407.708	Negative charged surface: 276.346	Volume: 372
Hydrophobic surface: 529.178	Hydrophilic surface: 154.877

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.