MMsINC Database Search


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MMsINC code: MMs02640338

Type: Neutral
Formula: C₁₇H₁₉N₃O₃S

SMILES:

S(=O)(=O)(N1Cc2c(CC1C(=O)NCc1ncccc1)cccc2)C

InChI:

InChI=1/C17H19N3O3S/c1-24(22,23)20-12-14-7-3-2-6-13(14)10-16(20)17(21)19-11-15-8-4-5-9-18-15/h2-9,16H,10-12H2,1H3,(H,19,21)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.8106 kcal/mol

Physical Properties
Molecular Weight: 345.423 g/mol	logS: -2.2616	SlogP: 1.61707	Reactive groups: 0

Topological Properties
Globularity: 0.0703361	Sterimol/B1: 2.39606	Sterimol/B2: 3.71436	Sterimol/B3: 3.79001
Sterimol/B4: 6.49754	Sterimol/L: 16.84

Surface and Volume Properties
Accessible surface: 557.915	Positive charged surface: 342.381	Negative charged surface: 215.534	Volume: 313.75
Hydrophobic surface: 463.545	Hydrophilic surface: 94.37

Pharmacophoric Properties
Hydrogen bond donors: 1	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.