MMsINC Database Search


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MMsINC code: MMs02735641

Type: Neutral
Formula: C₁₈H₂₂N₄O₂S

SMILES:

s1ccnc1NC(=O)CN(C(=O)c1cccnc1)CC1CCCCC1

InChI:

InChI=1/C18H22N4O2S/c23-16(21-18-20-9-10-25-18)13-22(12-14-5-2-1-3-6-14)17(24)15-7-4-8-19-11-15/h4,7-11,14H,1-3,5-6,12-13H2,(H,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.3123 kcal/mol

Physical Properties
Molecular Weight: 358.466 g/mol	logS: -3.80905	SlogP: 3.1993	Reactive groups: 0

Topological Properties
Globularity: 0.118038	Sterimol/B1: 2.50691	Sterimol/B2: 3.92017	Sterimol/B3: 4.21897
Sterimol/B4: 10.0919	Sterimol/L: 15.2443

Surface and Volume Properties
Accessible surface: 602.119	Positive charged surface: 407.392	Negative charged surface: 194.728	Volume: 337.75
Hydrophobic surface: 496.494	Hydrophilic surface: 105.625

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: no related molecules available.