MMsINC Database Search


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MMsINC code: MMs00212334

Type: Neutral
Formula: C₁₈H₂₀N₄O₄S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)c1ccncc1)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C18H20N4O4S/c1-14(23)20-16-2-4-17(5-3-16)27(25,26)22-12-10-21(11-13-22)18(24)15-6-8-19-9-7-15/h2-9H,10-13H2,1H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.468 kcal/mol

Physical Properties
Molecular Weight: 388.448 g/mol	logS: -2.23307	SlogP: 1.1867	Reactive groups: 0

Topological Properties
Globularity: 0.0794711	Sterimol/B1: 3.15047	Sterimol/B2: 3.6186	Sterimol/B3: 4.94547
Sterimol/B4: 6.93063	Sterimol/L: 17.8153

Surface and Volume Properties
Accessible surface: 621.999	Positive charged surface: 405.716	Negative charged surface: 216.283	Volume: 345.375
Hydrophobic surface: 468.452	Hydrophilic surface: 153.547

Pharmacophoric Properties
Hydrogen bond donors: 1	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.