MMsINC Database Search


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MMsINC code: MMs01846024

Type: Neutral
Formula: C₂₁H₁₈N₄OS

SMILES:

S(C\C=C\c1ccccc1)c1nnc(n1Cc1occc1)-c1ncccc1

InChI:

InChI=1/C21H18N4OS/c1-2-8-17(9-3-1)10-7-15-27-21-24-23-20(19-12-4-5-13-22-19)25(21)16-18-11-6-14-26-18/h1-14H,15-16H2/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9905 kcal/mol

Physical Properties
Molecular Weight: 374.468 g/mol	logS: -6.69004	SlogP: 5.0533	Reactive groups: 0

Topological Properties
Globularity: 0.0292711	Sterimol/B1: 3.06291	Sterimol/B2: 3.72014	Sterimol/B3: 4.90334
Sterimol/B4: 5.91623	Sterimol/L: 20.2384

Surface and Volume Properties
Accessible surface: 657.861	Positive charged surface: 348.328	Negative charged surface: 309.533	Volume: 358.375
Hydrophobic surface: 556.396	Hydrophilic surface: 101.465

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.