MMsINC Database Search


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MMsINC code: MMs02716064

Type: Neutral
Formula: C₂₀H₁₈N₄O₂S

SMILES:

S(=O)(=O)(Nc1ccc(cc1)-c1nc2n(c1)C=CC=N2)c1ccc(cc1)CC

InChI:

InChI=1/C20H18N4O2S/c1-2-15-4-10-18(11-5-15)27(25,26)23-17-8-6-16(7-9-17)19-14-24-13-3-12-21-20(24)22-19/h3-14,23H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2677 kcal/mol

Physical Properties
Molecular Weight: 378.456 g/mol	logS: -6.10926	SlogP: 4.09987	Reactive groups: 0

Topological Properties
Globularity: 0.0620616	Sterimol/B1: 2.51411	Sterimol/B2: 2.86575	Sterimol/B3: 4.39691
Sterimol/B4: 8.59223	Sterimol/L: 17.7998

Surface and Volume Properties
Accessible surface: 622.203	Positive charged surface: 360.173	Negative charged surface: 262.03	Volume: 346.75
Hydrophobic surface: 429.195	Hydrophilic surface: 193.008

Pharmacophoric Properties
Hydrogen bond donors: 1	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.