MMsINC Database Search


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MMsINC code: MMs01435639

Type: Tautomer
Formula: C₂₂H₁₆N₄O₃S

SMILES:

S1C=Cn2cc(nc12)-c1ccc(NC(=O)CCN2C(=O)c3c(cccc3)C2=O)cc1

InChI:

InChI=1/C22H16N4O3S/c27-19(9-10-26-20(28)16-3-1-2-4-17(16)21(26)29)23-15-7-5-14(6-8-15)18-13-25-11-12-30-22(25)24-18/h1-8,11-13H,9-10H2,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.6625 kcal/mol

Physical Properties
Molecular Weight: 416.461 g/mol	logS: -5.92208	SlogP: 3.7088	Reactive groups: 0

Topological Properties
Globularity: 0.017612	Sterimol/B1: 3.4792	Sterimol/B2: 3.48015	Sterimol/B3: 4.02208
Sterimol/B4: 4.22376	Sterimol/L: 23.8686

Surface and Volume Properties
Accessible surface: 685.938	Positive charged surface: 347.319	Negative charged surface: 338.619	Volume: 371.375
Hydrophobic surface: 521.446	Hydrophilic surface: 164.492

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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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Parent related molecule:

MMs01435638
ENAMINE-ZINC03427806