MMsINC Database Search


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MMsINC code: MMs01838884

Type: Neutral
Formula: C₂₀H₁₈N₄O₃S

SMILES:

S(Cc1ccc(cc1)C(=O)NNC(=O)c1ccc(OC)cc1)c1ncccn1

InChI:

InChI=1/C20H18N4O3S/c1-27-17-9-7-16(8-10-17)19(26)24-23-18(25)15-5-3-14(4-6-15)13-28-20-21-11-2-12-22-20/h2-12H,13H2,1H3,(H,23,25)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.6986 kcal/mol

Physical Properties
Molecular Weight: 394.455 g/mol	logS: -5.92768	SlogP: 3.1187	Reactive groups: 0

Topological Properties
Globularity: 0.0120383	Sterimol/B1: 3.3816	Sterimol/B2: 3.47636	Sterimol/B3: 3.65664
Sterimol/B4: 5.42812	Sterimol/L: 24.8468

Surface and Volume Properties
Accessible surface: 688.192	Positive charged surface: 423.921	Negative charged surface: 264.271	Volume: 360.375
Hydrophobic surface: 514.524	Hydrophilic surface: 173.668

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.