MMsINC Database Search


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MMsINC code: MMs01027080

Type: Neutral
Formula: C₁₈H₂₃N₅O₂S

SMILES:

s1c(nnc1N(CC(=O)NCC(C)c1ccccc1)C)N1CCCC1=O

InChI:

InChI=1/C18H23N5O2S/c1-13(14-7-4-3-5-8-14)11-19-15(24)12-22(2)17-20-21-18(26-17)23-10-6-9-16(23)25/h3-5,7-8,13H,6,9-12H2,1-2H3,(H,19,24)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4293 kcal/mol

Physical Properties
Molecular Weight: 373.481 g/mol	logS: -4.38458	SlogP: 2.021	Reactive groups: 0

Topological Properties
Globularity: 0.0490778	Sterimol/B1: 2.33718	Sterimol/B2: 4.22962	Sterimol/B3: 5.16572
Sterimol/B4: 6.72281	Sterimol/L: 19.3964

Surface and Volume Properties
Accessible surface: 671.093	Positive charged surface: 445.488	Negative charged surface: 225.605	Volume: 355.375
Hydrophobic surface: 521.333	Hydrophilic surface: 149.76

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.