MMsINC Database Search


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MMsINC code: MMs00247510

Type: Neutral
Formula: C₂₀H₂₁N₃O₃S

SMILES:

S(=O)(=O)(N1CC(CCC1)c1onc(n1)-c1ccc(cc1)C)c1ccccc1

InChI:

InChI=1/C20H21N3O3S/c1-15-9-11-16(12-10-15)19-21-20(26-22-19)17-6-5-13-23(14-17)27(24,25)18-7-3-2-4-8-18/h2-4,7-12,17H,5-6,13-14H2,1H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7606 kcal/mol

Physical Properties
Molecular Weight: 383.472 g/mol	logS: -5.82752	SlogP: 3.61332	Reactive groups: 0

Topological Properties
Globularity: 0.050021	Sterimol/B1: 3.65704	Sterimol/B2: 4.28895	Sterimol/B3: 4.61574
Sterimol/B4: 6.61911	Sterimol/L: 19.8354

Surface and Volume Properties
Accessible surface: 649.818	Positive charged surface: 362.074	Negative charged surface: 287.744	Volume: 352.75
Hydrophobic surface: 550.067	Hydrophilic surface: 99.751

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.