MMsINC Database Search


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MMsINC code: MMs02143514

Type: Neutral
Formula: C₁₆H₁₉N₃O₃S

SMILES:

S(=O)(=O)(NC(=O)Nc1ccc(N(C)C)cc1)c1ccc(cc1)C

InChI:

InChI=1/C16H19N3O3S/c1-12-4-10-15(11-5-12)23(21,22)18-16(20)17-13-6-8-14(9-7-13)19(2)3/h4-11H,1-3H3,(H2,17,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.1485 kcal/mol

Physical Properties
Molecular Weight: 333.412 g/mol	logS: -3.87647	SlogP: 2.57142	Reactive groups: 0

Topological Properties
Globularity: 0.098313	Sterimol/B1: 2.19095	Sterimol/B2: 3.30903	Sterimol/B3: 4.68464
Sterimol/B4: 8.2607	Sterimol/L: 15.6473

Surface and Volume Properties
Accessible surface: 579.24	Positive charged surface: 372.052	Negative charged surface: 207.187	Volume: 307
Hydrophobic surface: 462.245	Hydrophilic surface: 116.995

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.