MMsINC Database Search


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MMsINC code: MMs00404613

Type: Neutral
Formula: C₁₇H₂₁N₃O₃S

SMILES:

S(=O)(=O)(NCc1cccnc1)c1ccc(cc1)C(=O)N(CC)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0595 kcal/mol

Physical Properties
Molecular Weight: 347.439 g/mol	logS: -2.42718	SlogP: 2.3085	Reactive groups: 0

Topological Properties
Globularity: 0.112464	Sterimol/B1: 2.46698	Sterimol/B2: 2.90205	Sterimol/B3: 5.65184
Sterimol/B4: 7.12417	Sterimol/L: 16.962

Surface and Volume Properties
Accessible surface: 593.315	Positive charged surface: 372.299	Negative charged surface: 221.016	Volume: 325
Hydrophobic surface: 424.022	Hydrophilic surface: 169.293

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.