MMsINC Database Search


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MMsINC code: MMs00120775

Type: Neutral
Formula: C₁₅H₁₉N₃OS

SMILES:

S=C(NC(=O)c1cccnc1)NCCC=1CCCCC=1

InChI:

InChI=1/C15H19N3OS/c19-14(13-7-4-9-16-11-13)18-15(20)17-10-8-12-5-2-1-3-6-12/h4-5,7,9,11H,1-3,6,8,10H2,(H2,17,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0953 kcal/mol

Physical Properties
Molecular Weight: 289.403 g/mol	logS: -3.70371	SlogP: 2.5764	Reactive groups: 0

Topological Properties
Globularity: 0.0349655	Sterimol/B1: 3.33974	Sterimol/B2: 3.53564	Sterimol/B3: 3.83788
Sterimol/B4: 4.00539	Sterimol/L: 18.6382

Surface and Volume Properties
Accessible surface: 549.145	Positive charged surface: 375.851	Negative charged surface: 173.294	Volume: 284.625
Hydrophobic surface: 406.919	Hydrophilic surface: 142.226

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.