MMsINC Database Search


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MMsINC code: MMs00427576

Type: Neutral
Formula: C₁₉H₂₀N₄O₄S

SMILES:

S(=O)(=O)(NC(C)c1onc(n1)-c1ccc(cc1)C)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C19H20N4O4S/c1-12-4-6-15(7-5-12)18-21-19(27-22-18)13(2)23-28(25,26)17-10-8-16(9-11-17)20-14(3)24/h4-11,13,23H,1-3H3,(H,20,24)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0083 kcal/mol

Physical Properties
Molecular Weight: 400.459 g/mol	logS: -5.80019	SlogP: 3.13842	Reactive groups: 0

Topological Properties
Globularity: 0.0844175	Sterimol/B1: 3.59396	Sterimol/B2: 3.83689	Sterimol/B3: 3.99494
Sterimol/B4: 9.43423	Sterimol/L: 16.5994

Surface and Volume Properties
Accessible surface: 678.115	Positive charged surface: 362.842	Negative charged surface: 315.272	Volume: 359
Hydrophobic surface: 487.879	Hydrophilic surface: 190.236

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.