MMsINC Database Search


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MMsINC code: MMs02613939

Type: Neutral
Formula: C₂₂H₂₃N₅OS

SMILES:

s1cccc1C(=O)N1Cc2c(nc(nc2N2CCCCC2)-c2cccnc2)CC1

InChI:

InChI=1/C22H23N5OS/c28-22(19-7-5-13-29-19)27-12-8-18-17(15-27)21(26-10-2-1-3-11-26)25-20(24-18)16-6-4-9-23-14-16/h4-7,9,13-14H,1-3,8,10-12,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.885 kcal/mol

Physical Properties
Molecular Weight: 405.526 g/mol	logS: -4.65958	SlogP: 4.05527	Reactive groups: 0

Topological Properties
Globularity: 0.114718	Sterimol/B1: 3.35225	Sterimol/B2: 4.64042	Sterimol/B3: 4.79892
Sterimol/B4: 7.88135	Sterimol/L: 17.4256

Surface and Volume Properties
Accessible surface: 637.457	Positive charged surface: 440.732	Negative charged surface: 191.709	Volume: 383.625
Hydrophobic surface: 559.843	Hydrophilic surface: 77.614

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.