MMsINC Database Search


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MMsINC code: MMs01191726

Type: Neutral
Formula: C₂₂H₂₅N₅OS

SMILES:

S(Cc1cc(ccc1)C(=O)NCc1ncccc1)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)29-14-17-8-7-9-18(12-17)21(28)24-13-19-10-5-6-11-23-19/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)=99.0641 kcal/mol

Physical Properties
Molecular Weight: 407.542 g/mol	logS: -5.20012	SlogP: 4.30954	Reactive groups: 0

Topological Properties
Globularity: 0.0472532	Sterimol/B1: 3.01987	Sterimol/B2: 4.08237	Sterimol/B3: 5.825
Sterimol/B4: 5.93953	Sterimol/L: 21.6786

Surface and Volume Properties
Accessible surface: 739.322	Positive charged surface: 508.361	Negative charged surface: 230.96	Volume: 402.25
Hydrophobic surface: 626.948	Hydrophilic surface: 112.374

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.