MMsINC Database Search


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MMsINC code: MMs00654214

Type: Neutral
Formula: C₂₀H₂₃N₃O₂S

SMILES:

s1c2c(CCC2)c(C(=O)NC2CCCCC2)c1NC(=O)c1cccnc1

InChI:

InChI=1/C20H23N3O2S/c24-18(13-6-5-11-21-12-13)23-20-17(15-9-4-10-16(15)26-20)19(25)22-14-7-2-1-3-8-14/h5-6,11-12,14H,1-4,7-10H2,(H,22,25)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.0489 kcal/mol

Physical Properties
Molecular Weight: 369.489 g/mol	logS: -4.2526	SlogP: 3.94654	Reactive groups: 0

Topological Properties
Globularity: 0.0532131	Sterimol/B1: 3.34763	Sterimol/B2: 3.63635	Sterimol/B3: 3.88104
Sterimol/B4: 9.47696	Sterimol/L: 15.8578

Surface and Volume Properties
Accessible surface: 626.891	Positive charged surface: 442.263	Negative charged surface: 184.627	Volume: 351.125
Hydrophobic surface: 546.088	Hydrophilic surface: 80.803

Pharmacophoric Properties
Hydrogen bond donors: 2	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.