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MMsINC code: MMs01139549

Type: Neutral
Formula: C₂₀H₂₅N₃O₃S

SMILES:

s1cccc1C(=O)N(CC(C)C)CC(=O)NCC(=O)Nc1cc(ccc1)C

InChI:

InChI=1/C20H25N3O3S/c1-14(2)12-23(20(26)17-8-5-9-27-17)13-19(25)21-11-18(24)22-16-7-4-6-15(3)10-16/h4-10,14H,11-13H2,1-3H3,(H,21,25)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.865 kcal/mol

Physical Properties
Molecular Weight: 387.504 g/mol	logS: -4.60536	SlogP: 2.90962	Reactive groups: 0

Topological Properties
Globularity: 0.0448341	Sterimol/B1: 3.12462	Sterimol/B2: 3.81807	Sterimol/B3: 5.41608
Sterimol/B4: 6.61115	Sterimol/L: 19.1706

Surface and Volume Properties
Accessible surface: 681.91	Positive charged surface: 416.049	Negative charged surface: 265.861	Volume: 371.875
Hydrophobic surface: 534.711	Hydrophilic surface: 147.199

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.