MMsINC Database Search


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MMsINC code: MMs00897753

Type: Neutral
Formula: C₁₆H₂₄N₄O₃S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)NCc1ncccc1)N1CCCC1

InChI:

InChI=1/C16H24N4O3S/c21-16(18-13-15-5-1-2-8-17-15)14-6-11-20(12-7-14)24(22,23)19-9-3-4-10-19/h1-2,5,8,14H,3-4,6-7,9-13H2,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.35291 kcal/mol

Physical Properties
Molecular Weight: 352.459 g/mol	logS: -0.94394	SlogP: 1.0168	Reactive groups: 0

Topological Properties
Globularity: 0.0562806	Sterimol/B1: 2.41774	Sterimol/B2: 3.1541	Sterimol/B3: 5.56791
Sterimol/B4: 5.57109	Sterimol/L: 17.9151

Surface and Volume Properties
Accessible surface: 611.885	Positive charged surface: 439.891	Negative charged surface: 171.994	Volume: 325.875
Hydrophobic surface: 500.6	Hydrophilic surface: 111.285

Pharmacophoric Properties
Hydrogen bond donors: 1	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.