MMsINC Database Search


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MMsINC code: MMs01397100

Type: Neutral
Formula: C₁₆H₁₇ClN₂O₃S₂

SMILES:

Clc1ccc(cc1)CNC(=O)CN(S(=O)(=O)c1sccc1)CC=C

InChI:

InChI=1/C16H17ClN2O3S2/c1-2-9-19(24(21,22)16-4-3-10-23-16)12-15(20)18-11-13-5-7-14(17)8-6-13/h2-8,10H,1,9,11-12H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.9318 kcal/mol

Physical Properties
Molecular Weight: 384.908 g/mol	logS: -4.43444	SlogP: 3.161	Reactive groups: 0

Topological Properties
Globularity: 0.0716056	Sterimol/B1: 2.097	Sterimol/B2: 2.79905	Sterimol/B3: 5.14783
Sterimol/B4: 7.81055	Sterimol/L: 18.2617

Surface and Volume Properties
Accessible surface: 616.013	Positive charged surface: 296.112	Negative charged surface: 319.901	Volume: 335.375
Hydrophobic surface: 477.279	Hydrophilic surface: 138.734

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.