MMsINC Database Search


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MMsINC code: MMs02738585

Type: Neutral
Formula: C₁₈H₁₉ClN₂O₃S

SMILES:

Clc1ccc(S(=O)(=O)NC(C(=O)N2CCc3c(C2)cccc3)C)cc1

InChI:

InChI=1/C18H19ClN2O3S/c1-13(20-25(23,24)17-8-6-16(19)7-9-17)18(22)21-11-10-14-4-2-3-5-15(14)12-21/h2-9,13,20H,10-12H2,1H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.7646 kcal/mol

Physical Properties
Molecular Weight: 378.88 g/mol	logS: -4.30271	SlogP: 2.85807	Reactive groups: 0

Topological Properties
Globularity: 0.234488	Sterimol/B1: 2.45862	Sterimol/B2: 2.90765	Sterimol/B3: 5.53002
Sterimol/B4: 9.71265	Sterimol/L: 13.3519

Surface and Volume Properties
Accessible surface: 595.802	Positive charged surface: 298.491	Negative charged surface: 297.311	Volume: 335
Hydrophobic surface: 479.805	Hydrophilic surface: 115.997

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.