MMsINC Database Search


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MMsINC code: MMs01467283

Type: Neutral
Formula: C₁₉H₂₁ClN₂O₃S

SMILES:

Clc1ccccc1NC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1

InChI:

InChI=1/C19H21ClN2O3S/c20-17-7-3-4-8-18(17)21-19(23)15-9-11-16(12-10-15)26(24,25)22-13-5-1-2-6-14-22/h3-4,7-12H,1-2,5-6,13-14H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.367 kcal/mol

Physical Properties
Molecular Weight: 392.907 g/mol	logS: -4.95864	SlogP: 4.157	Reactive groups: 0

Topological Properties
Globularity: 0.0328003	Sterimol/B1: 3.14655	Sterimol/B2: 3.15767	Sterimol/B3: 4.39536
Sterimol/B4: 6.02285	Sterimol/L: 19.4559

Surface and Volume Properties
Accessible surface: 615.327	Positive charged surface: 333.03	Negative charged surface: 282.297	Volume: 348.375
Hydrophobic surface: 538.82	Hydrophilic surface: 76.507

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.