MMsINC Database Search


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MMsINC code: MMs00186661

Type: Neutral
Formula: C₂₁H₂₀N₄O₃S

SMILES:

S(=O)(=O)(Nc1nc(cc(n1)C)C)c1ccc(NC(=O)\C=C\c2ccccc2)cc1

InChI:

InChI=1/C21H20N4O3S/c1-15-14-16(2)23-21(22-15)25-29(27,28)19-11-9-18(10-12-19)24-20(26)13-8-17-6-4-3-5-7-17/h3-14H,1-2H3,(H,24,26)(H,22,23,25)/b13-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.5378 kcal/mol

Physical Properties
Molecular Weight: 408.482 g/mol	logS: -5.65391	SlogP: 3.54614	Reactive groups: 0

Topological Properties
Globularity: 0.0395038	Sterimol/B1: 2.28795	Sterimol/B2: 3.13515	Sterimol/B3: 5.44455
Sterimol/B4: 7.83031	Sterimol/L: 19.8168

Surface and Volume Properties
Accessible surface: 667.422	Positive charged surface: 359.44	Negative charged surface: 307.983	Volume: 374.125
Hydrophobic surface: 517.297	Hydrophilic surface: 150.125

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.