MMsINC Database Search


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MMsINC code: MMs01425329

Type: Neutral
Formula: C₂₀H₂₉N₃O₂S

SMILES:

S(CC(=O)N(C(C)C)C(C)C)C1=Nc2c(cccc2)C(=O)N1C(CC)C

InChI:

InChI=1/C20H29N3O2S/c1-7-15(6)23-19(25)16-10-8-9-11-17(16)21-20(23)26-12-18(24)22(13(2)3)14(4)5/h8-11,13-15H,7,12H2,1-6H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5965 kcal/mol

Physical Properties
Molecular Weight: 375.537 g/mol	logS: -5.36491	SlogP: 4.307	Reactive groups: 0

Topological Properties
Globularity: 0.0943872	Sterimol/B1: 2.32002	Sterimol/B2: 2.74345	Sterimol/B3: 6.10685
Sterimol/B4: 9.28907	Sterimol/L: 14.8175

Surface and Volume Properties
Accessible surface: 652.555	Positive charged surface: 417.906	Negative charged surface: 234.648	Volume: 378.875
Hydrophobic surface: 481.732	Hydrophilic surface: 170.823

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.