MMsINC Database Search


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MMsINC code: MMs01813956

Type: Neutral
Formula: C₂₁H₂₅N₃OS

SMILES:

s1c2n(nc(c2cc1C(=O)N1C(CCCC1C)C)C)-c1cc(ccc1)C

InChI:

InChI=1/C21H25N3OS/c1-13-7-5-10-17(11-13)24-21-18(16(4)22-24)12-19(26-21)20(25)23-14(2)8-6-9-15(23)3/h5,7,10-12,14-15H,6,8-9H2,1-4H3/t14-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.224 kcal/mol

Physical Properties
Molecular Weight: 367.517 g/mol	logS: -6.19266	SlogP: 5.10694	Reactive groups: 0

Topological Properties
Globularity: 0.0827821	Sterimol/B1: 2.89475	Sterimol/B2: 3.43613	Sterimol/B3: 4.96776
Sterimol/B4: 7.88285	Sterimol/L: 16.9624

Surface and Volume Properties
Accessible surface: 638.552	Positive charged surface: 392.976	Negative charged surface: 239.265	Volume: 361.25
Hydrophobic surface: 570.994	Hydrophilic surface: 67.558

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.