MMsINC Database Search


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MMsINC code: MMs02614222

Type: Neutral
Formula: C₂₃H₂₂N₄S

SMILES:

s1cccc1-c1cc(cnc1)-c1nc(nc(N(CC)CC)c1)-c1ccccc1

InChI:

InChI=1/C23H22N4S/c1-3-27(4-2)22-14-20(25-23(26-22)17-9-6-5-7-10-17)18-13-19(16-24-15-18)21-11-8-12-28-21/h5-16H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4563 kcal/mol

Physical Properties
Molecular Weight: 386.523 g/mol	logS: -7.05246	SlogP: 5.7803	Reactive groups: 0

Topological Properties
Globularity: 0.0260547	Sterimol/B1: 2.0859	Sterimol/B2: 2.56723	Sterimol/B3: 4.51702
Sterimol/B4: 11.6589	Sterimol/L: 17.6008

Surface and Volume Properties
Accessible surface: 660.673	Positive charged surface: 379.713	Negative charged surface: 270.054	Volume: 384.125
Hydrophobic surface: 563.616	Hydrophilic surface: 97.057

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.