MMsINC Database Search


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MMsINC code: MMs02163441

Type: Neutral
Formula: C₁₈H₂₁N₃OS

SMILES:

S=C(Nc1cccnc1)NC(=O)c1ccc(cc1)CCCCC

InChI:

InChI=1/C18H21N3OS/c1-2-3-4-6-14-8-10-15(11-9-14)17(22)21-18(23)20-16-7-5-12-19-13-16/h5,7-13H,2-4,6H2,1H3,(H2,20,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.432 kcal/mol

Physical Properties
Molecular Weight: 327.452 g/mol	logS: -6.09502	SlogP: 3.94107	Reactive groups: 0

Topological Properties
Globularity: 0.0308901	Sterimol/B1: 2.41061	Sterimol/B2: 2.59612	Sterimol/B3: 4.30519
Sterimol/B4: 5.29221	Sterimol/L: 21.4473

Surface and Volume Properties
Accessible surface: 618.047	Positive charged surface: 401.424	Negative charged surface: 216.623	Volume: 324.125
Hydrophobic surface: 470.451	Hydrophilic surface: 147.596

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.