MMsINC Database Search


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MMsINC code: MMs00382536

Type: Neutral
Formula: C₂₃H₂₀N₄OS

SMILES:

S(CC(=O)N1CCc2c1cccc2)c1nc2cccnc2n1Cc1ccccc1

InChI:

InChI=1/C23H20N4OS/c28-21(26-14-12-18-9-4-5-11-20(18)26)16-29-23-25-19-10-6-13-24-22(19)27(23)15-17-7-2-1-3-8-17/h1-11,13H,12,14-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.549 kcal/mol

Physical Properties
Molecular Weight: 400.506 g/mol	logS: -7.14286	SlogP: 4.42737	Reactive groups: 0

Topological Properties
Globularity: 0.0566095	Sterimol/B1: 2.31273	Sterimol/B2: 2.70294	Sterimol/B3: 5.40313
Sterimol/B4: 9.73997	Sterimol/L: 16.8706

Surface and Volume Properties
Accessible surface: 666.52	Positive charged surface: 413.17	Negative charged surface: 253.35	Volume: 380.375
Hydrophobic surface: 579.062	Hydrophilic surface: 87.458

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.