MMsINC Database Search


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MMsINC code: MMs02902156

Type: Neutral
Formula: C₇H₉ClN₂O₂S

SMILES:

Clc1ccncc1S(=O)(=O)NCC

InChI:

InChI=1/C7H9ClN2O2S/c1-2-10-13(11,12)7-5-9-4-3-6(7)8/h3-5,10H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.0463 kcal/mol

Physical Properties
Molecular Weight: 220.68 g/mol	logS: -1.02622	SlogP: 1.0332	Reactive groups: 0

Topological Properties
Globularity: 0.108238	Sterimol/B1: 2.55478	Sterimol/B2: 3.28782	Sterimol/B3: 4.44859
Sterimol/B4: 5.32854	Sterimol/L: 11.3558

Surface and Volume Properties
Accessible surface: 368.687	Positive charged surface: 211.594	Negative charged surface: 157.093	Volume: 173.75
Hydrophobic surface: 246.921	Hydrophilic surface: 121.766

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.