MMsINC Database Search


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MMsINC code: MMs00164619

Type: Neutral
Formula: C₂₂H₂₁N₅O₂S

SMILES:

S(CC(=O)Nc1cc(ccc1OC)C)c1ncnc2n(ncc12)-c1ccc(cc1)C

InChI:

InChI=1/C22H21N5O2S/c1-14-4-7-16(8-5-14)27-21-17(11-25-27)22(24-13-23-21)30-12-20(28)26-18-10-15(2)6-9-19(18)29-3/h4-11,13H,12H2,1-3H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.319 kcal/mol

Physical Properties
Molecular Weight: 419.509 g/mol	logS: -7.38014	SlogP: 4.17174	Reactive groups: 0

Topological Properties
Globularity: 0.00861052	Sterimol/B1: 2.88487	Sterimol/B2: 2.96183	Sterimol/B3: 5.26997
Sterimol/B4: 5.69268	Sterimol/L: 22.4665

Surface and Volume Properties
Accessible surface: 723.283	Positive charged surface: 482.634	Negative charged surface: 234.397	Volume: 393.125
Hydrophobic surface: 584.418	Hydrophilic surface: 138.865

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.