MMsINC Database Search


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MMsINC code: MMs00405472

Type: Neutral
Formula: C₁₇H₂₁N₃O₃S

SMILES:

S(=O)(=O)(NCc1ccncc1)c1cc(C(=O)NC(C)C)c(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.0589 kcal/mol

Physical Properties
Molecular Weight: 347.439 g/mol	logS: -3.00709	SlogP: 2.27312	Reactive groups: 0

Topological Properties
Globularity: 0.122497	Sterimol/B1: 3.0707	Sterimol/B2: 3.07247	Sterimol/B3: 5.98971
Sterimol/B4: 8.62407	Sterimol/L: 15.2086

Surface and Volume Properties
Accessible surface: 612.588	Positive charged surface: 388.455	Negative charged surface: 224.133	Volume: 325.25
Hydrophobic surface: 447.017	Hydrophilic surface: 165.571

Pharmacophoric Properties
Hydrogen bond donors: 2	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.