MMsINC Database Search


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MMsINC code: MMs00831171

Type: Neutral
Formula: C₁₆H₁₉N₃O₄S

SMILES:

S(=O)(=O)(N(CC(=O)NCc1ccncc1)c1ccccc1OC)C

InChI:

InChI=1/C16H19N3O4S/c1-23-15-6-4-3-5-14(15)19(24(2,21)22)12-16(20)18-11-13-7-9-17-10-8-13/h3-10H,11-12H2,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.1364 kcal/mol

Physical Properties
Molecular Weight: 349.411 g/mol	logS: -2.03115	SlogP: 1.439	Reactive groups: 0

Topological Properties
Globularity: 0.139353	Sterimol/B1: 2.26773	Sterimol/B2: 2.36992	Sterimol/B3: 6.45457
Sterimol/B4: 8.28418	Sterimol/L: 14.8543

Surface and Volume Properties
Accessible surface: 591.737	Positive charged surface: 405.083	Negative charged surface: 186.655	Volume: 317.875
Hydrophobic surface: 486.573	Hydrophilic surface: 105.164

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.