MMsINC Database Search


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MMsINC code: MMs01271387

Type: Neutral
Formula: C₁₆H₁₆Cl₂N₂O₃S

SMILES:

Clc1cc(ccc1)CNC(=O)CN(S(=O)(=O)c1ccc(Cl)cc1)C

InChI:

InChI=1/C16H16Cl2N2O3S/c1-20(24(22,23)15-7-5-13(17)6-8-15)11-16(21)19-10-12-3-2-4-14(18)9-12/h2-9H,10-11H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.1713 kcal/mol

Physical Properties
Molecular Weight: 387.287 g/mol	logS: -4.70749	SlogP: 3.1967	Reactive groups: 0

Topological Properties
Globularity: 0.0544315	Sterimol/B1: 2.1134	Sterimol/B2: 3.05688	Sterimol/B3: 4.35239
Sterimol/B4: 7.76841	Sterimol/L: 18.0043

Surface and Volume Properties
Accessible surface: 617.768	Positive charged surface: 290.412	Negative charged surface: 327.356	Volume: 326.125
Hydrophobic surface: 519.377	Hydrophilic surface: 98.391

Pharmacophoric Properties
Hydrogen bond donors: 1	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.