MMsINC Database Search


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MMsINC code: MMs00171007

Type: Neutral
Formula: C₁₆H₁₃ClN₂O₄S

SMILES:

Clc1ccccc1CNC(=O)CN1S(=O)(=O)c2c(cccc2)C1=O

InChI:

InChI=1/C16H13ClN2O4S/c17-13-7-3-1-5-11(13)9-18-15(20)10-19-16(21)12-6-2-4-8-14(12)24(19,22)23/h1-8H,9-10H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.137 kcal/mol

Physical Properties
Molecular Weight: 364.809 g/mol	logS: -4.50123	SlogP: 2.0673	Reactive groups: 0

Topological Properties
Globularity: 0.0356712	Sterimol/B1: 2.89436	Sterimol/B2: 2.93537	Sterimol/B3: 3.94085
Sterimol/B4: 5.819	Sterimol/L: 18.2832

Surface and Volume Properties
Accessible surface: 573.213	Positive charged surface: 264.72	Negative charged surface: 308.493	Volume: 301.25
Hydrophobic surface: 428.584	Hydrophilic surface: 144.629

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.