MMsINC Database Search


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MMsINC code: MMs00115575

Type: Neutral
Formula: C₁₇H₂₁N₃O₃S

SMILES:

S(=O)(=O)(N(CC(=O)NCc1ccncc1)c1cc(cc(c1)C)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2964 kcal/mol

Physical Properties
Molecular Weight: 347.439 g/mol	logS: -2.92861	SlogP: 2.04724	Reactive groups: 0

Topological Properties
Globularity: 0.0419105	Sterimol/B1: 2.1476	Sterimol/B2: 2.96194	Sterimol/B3: 3.48787
Sterimol/B4: 9.74695	Sterimol/L: 16.781

Surface and Volume Properties
Accessible surface: 614.088	Positive charged surface: 394.229	Negative charged surface: 219.859	Volume: 326
Hydrophobic surface: 500.283	Hydrophilic surface: 113.805

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.