MMsINC Database Search


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MMsINC code: MMs00406106

Type: Neutral
Formula: C₁₆H₂₀N₄O₅S

SMILES:

S(=O)(=O)(N(CC(=O)NCCCn1ccnc1)c1cc2OCOc2cc1)C

InChI:

InChI=1/C16H20N4O5S/c1-26(22,23)20(13-3-4-14-15(9-13)25-12-24-14)10-16(21)18-5-2-7-19-8-6-17-11-19/h3-4,6,8-9,11H,2,5,7,10,12H2,1H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7404 kcal/mol

Physical Properties
Molecular Weight: 380.425 g/mol	logS: -1.92045	SlogP: 0.8507	Reactive groups: 0

Topological Properties
Globularity: 0.0615088	Sterimol/B1: 2.38716	Sterimol/B2: 3.70072	Sterimol/B3: 4.17316
Sterimol/B4: 9.7115	Sterimol/L: 18.0656

Surface and Volume Properties
Accessible surface: 634.576	Positive charged surface: 443.823	Negative charged surface: 190.754	Volume: 333.375
Hydrophobic surface: 448.61	Hydrophilic surface: 185.966

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.