MMsINC Database Search


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MMsINC code: MMs00411585

Type: Neutral
Formula: C₂₀H₂₂N₄O₄S

SMILES:

S(CC(=O)N\N=C\c1cc(OC)c(O)c(OC)c1)c1nc2c(n1CC)cccc2

InChI:

InChI=1/C20H22N4O4S/c1-4-24-15-8-6-5-7-14(15)22-20(24)29-12-18(25)23-21-11-13-9-16(27-2)19(26)17(10-13)28-3/h5-11,26H,4,12H2,1-3H3,(H,23,25)/b21-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.904 kcal/mol

Physical Properties
Molecular Weight: 414.486 g/mol	logS: -5.56746	SlogP: 3.2878	Reactive groups: 0

Topological Properties
Globularity: 0.00876225	Sterimol/B1: 2.03564	Sterimol/B2: 3.3978	Sterimol/B3: 3.61744
Sterimol/B4: 7.93119	Sterimol/L: 21.2403

Surface and Volume Properties
Accessible surface: 722.916	Positive charged surface: 509.375	Negative charged surface: 213.541	Volume: 387.625
Hydrophobic surface: 508.189	Hydrophilic surface: 214.727

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.