MMsINC Database Search


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MMsINC code: MMs02681600

Type: Neutral
Formula: C₁₄H₁₈N₄O₂S

SMILES:

S=C1Nc2ncccc2C(=O)N1CC(=O)NCCC(C)C

InChI:

InChI=1/C14H18N4O2S/c1-9(2)5-7-15-11(19)8-18-13(20)10-4-3-6-16-12(10)17-14(18)21/h3-4,6,9H,5,7-8H2,1-2H3,(H,15,19)(H,16,17,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.3458 kcal/mol

Physical Properties
Molecular Weight: 306.39 g/mol	logS: -3.85198	SlogP: 1.3965	Reactive groups: 0

Topological Properties
Globularity: 0.0463449	Sterimol/B1: 3.03258	Sterimol/B2: 3.656	Sterimol/B3: 4.18091
Sterimol/B4: 5.40775	Sterimol/L: 17.6818

Surface and Volume Properties
Accessible surface: 550.575	Positive charged surface: 352.848	Negative charged surface: 197.727	Volume: 283.625
Hydrophobic surface: 316.685	Hydrophilic surface: 233.89

Pharmacophoric Properties
Hydrogen bond donors: 2	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.