MMsINC Database Search


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MMsINC code: MMs01645427

Type: Neutral
Formula: C₁₇H₁₉N₃O₃S

SMILES:

S(CC(=O)Nc1ccc(cc1)C(OCCCC)=O)c1ncccn1

InChI:

InChI=1/C17H19N3O3S/c1-2-3-11-23-16(22)13-5-7-14(8-6-13)20-15(21)12-24-17-18-9-4-10-19-17/h4-10H,2-3,11-12H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1054 kcal/mol

Physical Properties
Molecular Weight: 345.423 g/mol	logS: -5.33324	SlogP: 3.1643	Reactive groups: 0

Topological Properties
Globularity: 0.00922765	Sterimol/B1: 2.53573	Sterimol/B2: 2.62565	Sterimol/B3: 2.98987
Sterimol/B4: 5.22675	Sterimol/L: 23.5433

Surface and Volume Properties
Accessible surface: 647.191	Positive charged surface: 433.165	Negative charged surface: 214.026	Volume: 323.875
Hydrophobic surface: 476.747	Hydrophilic surface: 170.444

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.