MMsINC Database Search


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MMsINC code: MMs00147681

Type: Neutral
Formula: C₁₈H₂₁N₃O₃S

SMILES:

S(=O)(=O)(N1CCCCC1)c1ccc(NC(=O)Nc2ccccc2)cc1

InChI:

InChI=1/C18H21N3O3S/c22-18(19-15-7-3-1-4-8-15)20-16-9-11-17(12-10-16)25(23,24)21-13-5-2-6-14-21/h1,3-4,7-12H,2,5-6,13-14H2,(H2,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.2509 kcal/mol

Physical Properties
Molecular Weight: 359.45 g/mol	logS: -3.91976	SlogP: 3.5052	Reactive groups: 0

Topological Properties
Globularity: 0.0442328	Sterimol/B1: 2.73758	Sterimol/B2: 3.65693	Sterimol/B3: 4.20704
Sterimol/B4: 5.9505	Sterimol/L: 19.2446

Surface and Volume Properties
Accessible surface: 609.351	Positive charged surface: 376.58	Negative charged surface: 232.77	Volume: 329.625
Hydrophobic surface: 497.408	Hydrophilic surface: 111.943

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.