MMsINC Database Search


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MMsINC code: MMs01659662

Type: Neutral
Formula: C₁₆H₁₉N₃O₂S

SMILES:

S(CC(=O)NC(=O)NCCC)c1nc2c(cccc2)c(c1)C

InChI:

InChI=1/C16H19N3O2S/c1-3-8-17-16(21)19-14(20)10-22-15-9-11(2)12-6-4-5-7-13(12)18-15/h4-7,9H,3,8,10H2,1-2H3,(H2,17,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.0643 kcal/mol

Physical Properties
Molecular Weight: 317.413 g/mol	logS: -4.71008	SlogP: 2.87112	Reactive groups: 0

Topological Properties
Globularity: 0.00659732	Sterimol/B1: 2.3763	Sterimol/B2: 2.51185	Sterimol/B3: 4.78572
Sterimol/B4: 5.17625	Sterimol/L: 19.4039

Surface and Volume Properties
Accessible surface: 593.149	Positive charged surface: 370.116	Negative charged surface: 217.468	Volume: 303.875
Hydrophobic surface: 417.087	Hydrophilic surface: 176.062

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.