MMsINC Database Search


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MMsINC code: MMs01604957

Type: Neutral
Formula: C₁₆H₂₀N₄O₂S

SMILES:

S(CC(=O)NC(=O)NCCC)c1ncc(n1C)-c1ccccc1

InChI:

InChI=1/C16H20N4O2S/c1-3-9-17-15(22)19-14(21)11-23-16-18-10-13(20(16)2)12-7-5-4-6-8-12/h4-8,10H,3,9,11H2,1-2H3,(H2,17,19,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.9646 kcal/mol

Physical Properties
Molecular Weight: 332.428 g/mol	logS: -4.83151	SlogP: 2.7742	Reactive groups: 0

Topological Properties
Globularity: 0.00637869	Sterimol/B1: 2.48518	Sterimol/B2: 2.51083	Sterimol/B3: 3.87365
Sterimol/B4: 4.26983	Sterimol/L: 22.4755

Surface and Volume Properties
Accessible surface: 616.934	Positive charged surface: 420.262	Negative charged surface: 196.673	Volume: 317.75
Hydrophobic surface: 437.893	Hydrophilic surface: 179.041

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.