MMsINC Database Search


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MMsINC code: MMs01694655

Type: Neutral
Formula: C₂₀H₂₆N₄O₂S

SMILES:

S(CC(=O)N1CCN(CC1)C(=O)C)c1ncc(n1CC)-c1ccc(cc1)C

InChI:

InChI=1/C20H26N4O2S/c1-4-24-18(17-7-5-15(2)6-8-17)13-21-20(24)27-14-19(26)23-11-9-22(10-12-23)16(3)25/h5-8,13H,4,9-12,14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.323 kcal/mol

Physical Properties
Molecular Weight: 386.52 g/mol	logS: -4.99192	SlogP: 2.92762	Reactive groups: 0

Topological Properties
Globularity: 0.0208878	Sterimol/B1: 2.13331	Sterimol/B2: 2.50272	Sterimol/B3: 4.28205
Sterimol/B4: 7.2241	Sterimol/L: 21.0496

Surface and Volume Properties
Accessible surface: 671.517	Positive charged surface: 458.152	Negative charged surface: 213.365	Volume: 375.625
Hydrophobic surface: 537.036	Hydrophilic surface: 134.481

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.