MMsINC Database Search


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MMsINC code: MMs02043642

Type: Neutral
Formula: C₁₃H₁₆ClNO₃S

SMILES:

Clc1cccc(NC(=O)CC2CCS(=O)(=O)C2)c1C

InChI:

InChI=1/C13H16ClNO3S/c1-9-11(14)3-2-4-12(9)15-13(16)7-10-5-6-19(17,18)8-10/h2-4,10H,5-8H2,1H3,(H,15,16)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2187 kcal/mol

Physical Properties
Molecular Weight: 301.794 g/mol	logS: -2.90176	SlogP: 2.41172	Reactive groups: 0

Topological Properties
Globularity: 0.0407567	Sterimol/B1: 1.969	Sterimol/B2: 3.21691	Sterimol/B3: 3.39527
Sterimol/B4: 6.83656	Sterimol/L: 15.5627

Surface and Volume Properties
Accessible surface: 503.201	Positive charged surface: 259.265	Negative charged surface: 243.936	Volume: 260.125
Hydrophobic surface: 400.108	Hydrophilic surface: 103.093

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.