MMsINC Database Search


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MMsINC code: MMs02936928

Type: Neutral
Formula: C₁₇H₂₁N₃O₃S

SMILES:

S(=O)(=O)(N(CCCC(=O)Nc1ccncc1)C)c1ccc(cc1)C

InChI:

InChI=1/C17H21N3O3S/c1-14-5-7-16(8-6-14)24(22,23)20(2)13-3-4-17(21)19-15-9-11-18-12-10-15/h5-12H,3-4,13H2,1-2H3,(H,18,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.7921 kcal/mol

Physical Properties
Molecular Weight: 347.439 g/mol	logS: -2.59434	SlogP: 2.42942	Reactive groups: 0

Topological Properties
Globularity: 0.0755091	Sterimol/B1: 2.07549	Sterimol/B2: 3.39987	Sterimol/B3: 4.18892
Sterimol/B4: 9.57966	Sterimol/L: 15.7942

Surface and Volume Properties
Accessible surface: 596.539	Positive charged surface: 405.081	Negative charged surface: 191.458	Volume: 323.375
Hydrophobic surface: 484.058	Hydrophilic surface: 112.481

Pharmacophoric Properties
Hydrogen bond donors: 1	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.