MMsINC Database Search


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MMsINC code: MMs01853661

Type: Neutral
Formula: C₂₁H₂₅N₃OS

SMILES:

s1c2n(nc(c2cc1C(=O)N1CC(CC(C1)C)C)C)-c1cc(ccc1)C

InChI:

InChI=1/C21H25N3OS/c1-13-6-5-7-17(9-13)24-21-18(16(4)22-24)10-19(26-21)20(25)23-11-14(2)8-15(3)12-23/h5-7,9-10,14-15H,8,11-12H2,1-4H3/t14-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.115 kcal/mol

Physical Properties
Molecular Weight: 367.517 g/mol	logS: -5.94178	SlogP: 4.82194	Reactive groups: 0

Topological Properties
Globularity: 0.0561931	Sterimol/B1: 3.30689	Sterimol/B2: 4	Sterimol/B3: 4.25725
Sterimol/B4: 7.54438	Sterimol/L: 17.1332

Surface and Volume Properties
Accessible surface: 636.08	Positive charged surface: 387.006	Negative charged surface: 243.405	Volume: 363.5
Hydrophobic surface: 553.42	Hydrophilic surface: 82.66

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.