MMsINC Database Search


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MMsINC code: MMs03629871

Type: Neutral
Formula: C₂₀H₂₅N₃O₃S

SMILES:

S(=O)(=O)(NCc1cccnc1)c1cc(ccc1)C(=O)NCC1CCCCC1

InChI:

InChI=1/C20H25N3O3S/c24-20(22-14-16-6-2-1-3-7-16)18-9-4-10-19(12-18)27(25,26)23-15-17-8-5-11-21-13-17/h4-5,8-13,16,23H,1-3,6-7,14-15H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.5567 kcal/mol

Physical Properties
Molecular Weight: 387.504 g/mol	logS: -4.05312	SlogP: 3.1366	Reactive groups: 0

Topological Properties
Globularity: 0.0567259	Sterimol/B1: 2.55294	Sterimol/B2: 3.07177	Sterimol/B3: 5.91301
Sterimol/B4: 7.49209	Sterimol/L: 19.8474

Surface and Volume Properties
Accessible surface: 669.173	Positive charged surface: 441.205	Negative charged surface: 227.968	Volume: 365.375
Hydrophobic surface: 532.511	Hydrophilic surface: 136.662

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.