MMsINC Database Search


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MMsINC code: MMs02748787

Type: Neutral
Formula: C₁₇H₂₁N₃O₃S

SMILES:

S(=O)(=O)(NCC(=O)NCc1cccnc1)c1c(cc(cc1C)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8135 kcal/mol

Physical Properties
Molecular Weight: 347.439 g/mol	logS: -2.70005	SlogP: 1.86796	Reactive groups: 0

Topological Properties
Globularity: 0.102496	Sterimol/B1: 2.17938	Sterimol/B2: 3.02933	Sterimol/B3: 5.67206
Sterimol/B4: 7.73092	Sterimol/L: 16.6192

Surface and Volume Properties
Accessible surface: 604.582	Positive charged surface: 380.994	Negative charged surface: 223.588	Volume: 322.5
Hydrophobic surface: 466.707	Hydrophilic surface: 137.875

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.