MMsINC Database Search


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MMsINC code: MMs02670637

Type: Neutral
Formula: C₁₇H₂₁N₃O₃S

SMILES:

S(=O)(=O)(NC(C(=O)NCc1ncccc1)C)c1cc(ccc1C)C

InChI:

InChI=1/C17H21N3O3S/c1-12-7-8-13(2)16(10-12)24(22,23)20-14(3)17(21)19-11-15-6-4-5-9-18-15/h4-10,14,20H,11H2,1-3H3,(H,19,21)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.8689 kcal/mol

Physical Properties
Molecular Weight: 347.439 g/mol	logS: -3.01971	SlogP: 1.94804	Reactive groups: 0

Topological Properties
Globularity: 0.152143	Sterimol/B1: 2.40796	Sterimol/B2: 3.03674	Sterimol/B3: 5.79654
Sterimol/B4: 7.808	Sterimol/L: 15.3939

Surface and Volume Properties
Accessible surface: 601.699	Positive charged surface: 362.088	Negative charged surface: 239.611	Volume: 327.375
Hydrophobic surface: 468.132	Hydrophilic surface: 133.567

Pharmacophoric Properties
Hydrogen bond donors: 2	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.