MMsINC Database Search


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MMsINC code: MMs01042704

Type: Neutral
Formula: C₁₇H₂₁N₃O₃S

SMILES:

S(=O)(=O)(N1CCc2c1cccc2)c1cc(n(c1)C)C(=O)NCCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0176 kcal/mol

Physical Properties
Molecular Weight: 347.439 g/mol	logS: -2.47143	SlogP: 2.27547	Reactive groups: 0

Topological Properties
Globularity: 0.0777779	Sterimol/B1: 3.3649	Sterimol/B2: 3.9331	Sterimol/B3: 4.7194
Sterimol/B4: 8.21047	Sterimol/L: 15.763

Surface and Volume Properties
Accessible surface: 606.575	Positive charged surface: 396.439	Negative charged surface: 210.137	Volume: 325.25
Hydrophobic surface: 470.25	Hydrophilic surface: 136.325

Pharmacophoric Properties
Hydrogen bond donors: 1	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.