MMsINC Database Search


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MMsINC code: MMs03432998

Type: Neutral
Formula: C₁₁H₁₃ClN₂O₃S

SMILES:

Clc1ccc(cc1)C(=O)NNC1CCS(=O)(=O)C1

InChI:

InChI=1/C11H13ClN2O3S/c12-9-3-1-8(2-4-9)11(15)14-13-10-5-6-18(16,17)7-10/h1-4,10,13H,5-7H2,(H,14,15)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5045 kcal/mol

Physical Properties
Molecular Weight: 288.755 g/mol	logS: -2.42437	SlogP: 0.7615	Reactive groups: 0

Topological Properties
Globularity: 0.0796737	Sterimol/B1: 3.32241	Sterimol/B2: 3.53408	Sterimol/B3: 3.61518
Sterimol/B4: 5.44572	Sterimol/L: 14.3926

Surface and Volume Properties
Accessible surface: 472.926	Positive charged surface: 213.093	Negative charged surface: 259.833	Volume: 237.75
Hydrophobic surface: 339.23	Hydrophilic surface: 133.696

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.