MMsINC Database Search


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MMsINC code: MMs01366055

Type: Neutral
Formula: C₂₀H₂₀N₄O₄S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)C1=NNC(=O)c2c1cccc2)c1ccc(cc1)C

InChI:

InChI=1/C20H20N4O4S/c1-14-6-8-15(9-7-14)29(27,28)24-12-10-23(11-13-24)20(26)18-16-4-2-3-5-17(16)19(25)22-21-18/h2-9H,10-13H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.419 kcal/mol

Physical Properties
Molecular Weight: 412.47 g/mol	logS: -4.58869	SlogP: 0.97562	Reactive groups: 0

Topological Properties
Globularity: 0.108379	Sterimol/B1: 2.38081	Sterimol/B2: 3.38011	Sterimol/B3: 5.97728
Sterimol/B4: 6.72412	Sterimol/L: 18.7453

Surface and Volume Properties
Accessible surface: 631.605	Positive charged surface: 378.157	Negative charged surface: 253.448	Volume: 361.625
Hydrophobic surface: 465.275	Hydrophilic surface: 166.33

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.