MMsINC Database Search


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MMsINC code: MMs00241861

Type: Neutral
Formula: C₂₂H₂₁N₅O₂S

SMILES:

S(CC(=O)Nc1ccc(OCC)cc1)c1ncnc2n(ncc12)-c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.74 kcal/mol

Physical Properties
Molecular Weight: 419.509 g/mol	logS: -7.23343	SlogP: 4.25342	Reactive groups: 0

Topological Properties
Globularity: 0.00651929	Sterimol/B1: 2.53084	Sterimol/B2: 2.96839	Sterimol/B3: 3.56081
Sterimol/B4: 5.08233	Sterimol/L: 25.9058

Surface and Volume Properties
Accessible surface: 729.045	Positive charged surface: 473.084	Negative charged surface: 249.72	Volume: 393
Hydrophobic surface: 561.106	Hydrophilic surface: 167.939

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.