MMsINC Database Search


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MMsINC code: MMs01260799

Type: Neutral
Formula: C₂₀H₁₆N₄O₂S

SMILES:

S1C=Cn2cc(nc12)-c1ccc(NC(=O)c2ccc(NC(=O)C)cc2)cc1

InChI:

InChI=1/C20H16N4O2S/c1-13(25)21-16-8-4-15(5-9-16)19(26)22-17-6-2-14(3-7-17)18-12-24-10-11-27-20(24)23-18/h2-12H,1H3,(H,21,25)(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.316 kcal/mol

Physical Properties
Molecular Weight: 376.44 g/mol	logS: -5.67332	SlogP: 4.2947	Reactive groups: 0

Topological Properties
Globularity: 0.00816305	Sterimol/B1: 2.73177	Sterimol/B2: 3.10553	Sterimol/B3: 3.41769
Sterimol/B4: 4.66959	Sterimol/L: 23.0645

Surface and Volume Properties
Accessible surface: 642.362	Positive charged surface: 322.668	Negative charged surface: 319.694	Volume: 342.75
Hydrophobic surface: 508.165	Hydrophilic surface: 134.197

Pharmacophoric Properties
Hydrogen bond donors: 2	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.