MMsINC Database Search


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MMsINC code: MMs00226368

Type: Neutral
Formula: C₂₀H₂₀N₄O₃S

SMILES:

S(=O)(=O)(Nc1ncccn1)c1ccc(NC(=O)c2c(cc(cc2C)C)C)cc1

InChI:

InChI=1/C20H20N4O3S/c1-13-11-14(2)18(15(3)12-13)19(25)23-16-5-7-17(8-6-16)28(26,27)24-20-21-9-4-10-22-20/h4-12H,1-3H3,(H,23,25)(H,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.9035 kcal/mol

Physical Properties
Molecular Weight: 396.471 g/mol	logS: -5.94307	SlogP: 3.45496	Reactive groups: 0

Topological Properties
Globularity: 0.0935899	Sterimol/B1: 3.73043	Sterimol/B2: 3.75195	Sterimol/B3: 5.03495
Sterimol/B4: 5.9809	Sterimol/L: 18.6087

Surface and Volume Properties
Accessible surface: 647.274	Positive charged surface: 381.068	Negative charged surface: 266.206	Volume: 358.75
Hydrophobic surface: 503.355	Hydrophilic surface: 143.919

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.