MMsINC Database Search


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MMsINC code: MMs01724990

Type: Neutral
Formula: C₁₆H₂₀N₄O₃S

SMILES:

S(=O)(=O)(NC(=O)NC(C)C)c1cnccc1Nc1cc(ccc1)C

InChI:

InChI=1/C16H20N4O3S/c1-11(2)18-16(21)20-24(22,23)15-10-17-8-7-14(15)19-13-6-4-5-12(3)9-13/h4-11H,1-3H3,(H,17,19)(H2,18,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.89381 kcal/mol

Physical Properties
Molecular Weight: 348.427 g/mol	logS: -3.1418	SlogP: 2.52992	Reactive groups: 0

Topological Properties
Globularity: 0.116908	Sterimol/B1: 2.17278	Sterimol/B2: 3.80134	Sterimol/B3: 4.87564
Sterimol/B4: 9.23477	Sterimol/L: 15.3603

Surface and Volume Properties
Accessible surface: 589.646	Positive charged surface: 389.162	Negative charged surface: 200.484	Volume: 317.25
Hydrophobic surface: 430.386	Hydrophilic surface: 159.26

Pharmacophoric Properties
Hydrogen bond donors: 3	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.