MMsINC Database Search


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MMsINC code: MMs00661750

Type: Neutral
Formula: C₂₁H₂₀N₄O₂S

SMILES:

s1cccc1C(=O)N1CCN(CC1)c1ccc(NC(=O)c2cccnc2)cc1

InChI:

InChI=1/C21H20N4O2S/c26-20(16-3-1-9-22-15-16)23-17-5-7-18(8-6-17)24-10-12-25(13-11-24)21(27)19-4-2-14-28-19/h1-9,14-15H,10-13H2,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=186.152 kcal/mol

Physical Properties
Molecular Weight: 392.483 g/mol	logS: -3.81413	SlogP: 3.3578	Reactive groups: 0

Topological Properties
Globularity: 0.0428145	Sterimol/B1: 3.26579	Sterimol/B2: 4.00105	Sterimol/B3: 4.23103
Sterimol/B4: 5.40276	Sterimol/L: 20.9019

Surface and Volume Properties
Accessible surface: 648.888	Positive charged surface: 399.937	Negative charged surface: 248.951	Volume: 363.125
Hydrophobic surface: 547.895	Hydrophilic surface: 100.993

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.