MMsINC Database Search


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MMsINC code: MMs02003396

Type: Neutral
Formula: C₂₀H₁₈N₄O₄S

SMILES:

S(=O)(=O)(Nc1nc(ccn1)C)c1ccc(NC(=O)c2ccc(cc2)C(=O)C)cc1

InChI:

InChI=1/C20H18N4O4S/c1-13-11-12-21-20(22-13)24-29(27,28)18-9-7-17(8-10-18)23-19(26)16-5-3-15(4-6-16)14(2)25/h3-12H,1-2H3,(H,23,26)(H,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.9721 kcal/mol

Physical Properties
Molecular Weight: 410.454 g/mol	logS: -5.14697	SlogP: 3.04072	Reactive groups: 0

Topological Properties
Globularity: 0.0443558	Sterimol/B1: 2.4373	Sterimol/B2: 2.49206	Sterimol/B3: 5.59683
Sterimol/B4: 8.66377	Sterimol/L: 19.2886

Surface and Volume Properties
Accessible surface: 665.316	Positive charged surface: 361.975	Negative charged surface: 303.341	Volume: 363.75
Hydrophobic surface: 480.052	Hydrophilic surface: 185.264

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.