MMsINC Database Search


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MMsINC code: MMs01589945

Type: Neutral
Formula: C₁₉H₂₂N₄O₄S

SMILES:

S(=O)(=O)(NNC(=O)c1cc2nc(n(c2cc1)CC)C)c1ccc(OCC)cc1

InChI:

InChI=1/C19H22N4O4S/c1-4-23-13(3)20-17-12-14(6-11-18(17)23)19(24)21-22-28(25,26)16-9-7-15(8-10-16)27-5-2/h6-12,22H,4-5H2,1-3H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.48 kcal/mol

Physical Properties
Molecular Weight: 402.475 g/mol	logS: -4.56869	SlogP: 2.65302	Reactive groups: 0

Topological Properties
Globularity: 0.0335596	Sterimol/B1: 2.11155	Sterimol/B2: 3.6378	Sterimol/B3: 4.84474
Sterimol/B4: 8.99561	Sterimol/L: 18.0085

Surface and Volume Properties
Accessible surface: 679.224	Positive charged surface: 395.118	Negative charged surface: 284.106	Volume: 364.75
Hydrophobic surface: 470.348	Hydrophilic surface: 208.876

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.