MMsINC Database Search


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MMsINC code: MMs01884436

Type: Neutral
Formula: C₂₁H₁₈N₄OS

SMILES:

S(C\C=C\c1ccccc1)c1nnc(n1Cc1occc1)-c1cccnc1

InChI:

InChI=1/C21H18N4OS/c1-2-7-17(8-3-1)9-6-14-27-21-24-23-20(18-10-4-12-22-15-18)25(21)16-19-11-5-13-26-19/h1-13,15H,14,16H2/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.449 kcal/mol

Physical Properties
Molecular Weight: 374.468 g/mol	logS: -6.72124	SlogP: 5.0533	Reactive groups: 0

Topological Properties
Globularity: 0.0248752	Sterimol/B1: 3.12999	Sterimol/B2: 3.75515	Sterimol/B3: 5.07319
Sterimol/B4: 5.92952	Sterimol/L: 20.2543

Surface and Volume Properties
Accessible surface: 651.43	Positive charged surface: 352.858	Negative charged surface: 298.572	Volume: 359
Hydrophobic surface: 540.827	Hydrophilic surface: 110.603

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.