MMsINC Database Search


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MMsINC code: MMs01671147

Type: Neutral
Formula: C₁₈H₁₈N₄O₂S

SMILES:

s1c(C)c(nc1NC(=O)Nc1ncc(cc1)C)-c1ccc(OC)cc1

InChI:

InChI=1/C18H18N4O2S/c1-11-4-9-15(19-10-11)20-17(23)22-18-21-16(12(2)25-18)13-5-7-14(24-3)8-6-13/h4-10H,1-3H3,(H2,19,20,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4533 kcal/mol

Physical Properties
Molecular Weight: 354.434 g/mol	logS: -4.69596	SlogP: 4.47454	Reactive groups: 0

Topological Properties
Globularity: 0.0103637	Sterimol/B1: 2.94371	Sterimol/B2: 2.95072	Sterimol/B3: 3.84547
Sterimol/B4: 5.18686	Sterimol/L: 21.7028

Surface and Volume Properties
Accessible surface: 628.918	Positive charged surface: 416.519	Negative charged surface: 212.399	Volume: 327.625
Hydrophobic surface: 517.327	Hydrophilic surface: 111.591

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.