MMsINC Database Search


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MMsINC code: MMs00241867

Type: Neutral
Formula: C₂₂H₂₀N₄O₂S

SMILES:

S(CC(=O)c1cc(OC)ccc1)c1ncnc2n(ncc12)-c1cc(C)c(cc1)C

InChI:

InChI=1/C22H20N4O2S/c1-14-7-8-17(9-15(14)2)26-21-19(11-25-26)22(24-13-23-21)29-12-20(27)16-5-4-6-18(10-16)28-3/h4-11,13H,12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.699 kcal/mol

Physical Properties
Molecular Weight: 404.494 g/mol	logS: -7.48296	SlogP: 4.41594	Reactive groups: 0

Topological Properties
Globularity: 0.00866958	Sterimol/B1: 2.76927	Sterimol/B2: 2.90827	Sterimol/B3: 3.493
Sterimol/B4: 5.9433	Sterimol/L: 23.4609

Surface and Volume Properties
Accessible surface: 700.611	Positive charged surface: 446.926	Negative charged surface: 247.145	Volume: 381.625
Hydrophobic surface: 563.497	Hydrophilic surface: 137.114

Pharmacophoric Properties
Hydrogen bond donors: 0	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.