MMsINC Database Search


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MMsINC code: MMs01266326

Type: Neutral
Formula: C₂₀H₁₈N₄OS

SMILES:

s1c2n(nc(c2cc1C(=O)NCc1cccnc1)C)Cc1ccccc1

InChI:

InChI=1/C20H18N4OS/c1-14-17-10-18(19(25)22-12-16-8-5-9-21-11-16)26-20(17)24(23-14)13-15-6-3-2-4-7-15/h2-11H,12-13H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0295 kcal/mol

Physical Properties
Molecular Weight: 362.457 g/mol	logS: -4.86996	SlogP: 4.31232	Reactive groups: 0

Topological Properties
Globularity: 0.0662283	Sterimol/B1: 2.22767	Sterimol/B2: 3.35103	Sterimol/B3: 4.21647
Sterimol/B4: 9.61364	Sterimol/L: 16.6823

Surface and Volume Properties
Accessible surface: 644.311	Positive charged surface: 390.23	Negative charged surface: 248.405	Volume: 344.625
Hydrophobic surface: 555.942	Hydrophilic surface: 88.369

Pharmacophoric Properties
Hydrogen bond donors: 1	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.