MMsINC Database Search


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MMsINC code: MMs00241939

Type: Neutral
Formula: C₂₂H₂₁N₅O₂S

SMILES:

S(CC(=O)Nc1cc(cc(c1)C)C)c1ncnc2n(ncc12)-c1ccc(OC)cc1

InChI:

InChI=1/C22H21N5O2S/c1-14-8-15(2)10-16(9-14)26-20(28)12-30-22-19-11-25-27(21(19)23-13-24-22)17-4-6-18(29-3)7-5-17/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)=121.342 kcal/mol

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

Topological Properties
Globularity: 0.0084474	Sterimol/B1: 2.28608	Sterimol/B2: 2.42894	Sterimol/B3: 3.51386
Sterimol/B4: 6.70641	Sterimol/L: 23.9649

Surface and Volume Properties
Accessible surface: 716.852	Positive charged surface: 478.701	Negative charged surface: 233.291	Volume: 392.125
Hydrophobic surface: 571.971	Hydrophilic surface: 144.881

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.