MMsINC Database Search


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MMsINC code: MMs01607234

Type: Neutral
Formula: C₁₅H₁₉N₃O₃S

SMILES:

s1cccc1CNC(=O)CN1C(=O)C2(NC1=O)CCCCC2

InChI:

InChI=1/C15H19N3O3S/c19-12(16-9-11-5-4-8-22-11)10-18-13(20)15(17-14(18)21)6-2-1-3-7-15/h4-5,8H,1-3,6-7,9-10H2,(H,16,19)(H,17,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.3617 kcal/mol

Physical Properties
Molecular Weight: 321.401 g/mol	logS: -3.25277	SlogP: 1.8854	Reactive groups: 0

Topological Properties
Globularity: 0.0540521	Sterimol/B1: 2.98332	Sterimol/B2: 3.56389	Sterimol/B3: 4.05889
Sterimol/B4: 4.44472	Sterimol/L: 18.148

Surface and Volume Properties
Accessible surface: 553.812	Positive charged surface: 334.241	Negative charged surface: 219.571	Volume: 291.75
Hydrophobic surface: 419.737	Hydrophilic surface: 134.075

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.