MMsINC Database Search


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MMsINC code: MMs00513154

Type: Neutral
Formula: C₁₇H₁₇ClN₂O₃S

SMILES:

Clc1ccccc1CNS(=O)(=O)c1ccc(cc1)C1CC(=O)NC1

InChI:

InChI=1/C17H17ClN2O3S/c18-16-4-2-1-3-13(16)11-20-24(22,23)15-7-5-12(6-8-15)14-9-17(21)19-10-14/h1-8,14,20H,9-11H2,(H,19,21)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.0593 kcal/mol

Physical Properties
Molecular Weight: 364.853 g/mol	logS: -3.83797	SlogP: 2.6884	Reactive groups: 0

Topological Properties
Globularity: 0.0819727	Sterimol/B1: 2.59118	Sterimol/B2: 3.59577	Sterimol/B3: 4.86634
Sterimol/B4: 6.01603	Sterimol/L: 17.5752

Surface and Volume Properties
Accessible surface: 584.057	Positive charged surface: 305.123	Negative charged surface: 278.933	Volume: 316
Hydrophobic surface: 415.232	Hydrophilic surface: 168.825

Pharmacophoric Properties
Hydrogen bond donors: 2	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.