MMsINC Database Search


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MMsINC code: MMs02142952

Type: Neutral
Formula: C₁₆H₁₉N₃O₃S

SMILES:

S(=O)(=O)(NC(=O)N(CCc1ncccc1)C)c1ccc(cc1)C

InChI:

InChI=1/C16H19N3O3S/c1-13-6-8-15(9-7-13)23(21,22)18-16(20)19(2)12-10-14-5-3-4-11-17-14/h3-9,11H,10,12H2,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-2.04126 kcal/mol

Physical Properties
Molecular Weight: 333.412 g/mol	logS: -2.74336	SlogP: 1.96279	Reactive groups: 0

Topological Properties
Globularity: 0.0904499	Sterimol/B1: 2.35188	Sterimol/B2: 2.83855	Sterimol/B3: 5.46767
Sterimol/B4: 7.81049	Sterimol/L: 16.171

Surface and Volume Properties
Accessible surface: 595.003	Positive charged surface: 370.957	Negative charged surface: 224.046	Volume: 310.5
Hydrophobic surface: 500.359	Hydrophilic surface: 94.644

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.