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MMsINC code: MMs01140328

Type: Neutral
Formula: C₂₁H₃₁N₅OS

SMILES:

s1nc(nc1N1CCN(CC1)CCNC(=O)CCCCC)Cc1ccccc1

InChI:

InChI=1/C21H31N5OS/c1-2-3-5-10-20(27)22-11-12-25-13-15-26(16-14-25)21-23-19(24-28-21)17-18-8-6-4-7-9-18/h4,6-9H,2-3,5,10-17H2,1H3,(H,22,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.597 kcal/mol

Physical Properties
Molecular Weight: 401.579 g/mol	logS: -4.85934	SlogP: 2.94737	Reactive groups: 0

Topological Properties
Globularity: 0.0208527	Sterimol/B1: 3.50336	Sterimol/B2: 3.59606	Sterimol/B3: 4.56418
Sterimol/B4: 7.09796	Sterimol/L: 22.7624

Surface and Volume Properties
Accessible surface: 745.744	Positive charged surface: 581.67	Negative charged surface: 164.074	Volume: 405.625
Hydrophobic surface: 626.805	Hydrophilic surface: 118.939

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01140329
COMGENEX-ZINC04458975