MMsINC Database Search


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MMsINC code: MMs01190386

Type: Neutral
Formula: C₂₂H₂₅N₅OS

SMILES:

S(Cc1ccc(cc1)C(=O)NCc1cccnc1)c1nc(C)c(C)c(n1)N(C)C

InChI:

InChI=1/C22H25N5OS/c1-15-16(2)25-22(26-20(15)27(3)4)29-14-17-7-9-19(10-8-17)21(28)24-13-18-6-5-11-23-12-18/h5-12H,13-14H2,1-4H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2451 kcal/mol

Physical Properties
Molecular Weight: 407.542 g/mol	logS: -5.0472	SlogP: 4.30954	Reactive groups: 0

Topological Properties
Globularity: 0.0570039	Sterimol/B1: 3.27443	Sterimol/B2: 4.17369	Sterimol/B3: 5.52117
Sterimol/B4: 5.82309	Sterimol/L: 20.5567

Surface and Volume Properties
Accessible surface: 734.089	Positive charged surface: 515.993	Negative charged surface: 218.096	Volume: 400
Hydrophobic surface: 619.883	Hydrophilic surface: 114.206

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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Ions/Tautomers related molecules: no related molecules available.