MMsINC Database Search


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MMsINC code: MMs00440949

Type: Neutral
Formula: C₁₉H₁₉ClN₂O₃S

SMILES:

Clc1cc2-c3c(S(=O)(=O)N(c2cc1)CC(=O)NC1CCCC1)cccc3

InChI:

InChI=1/C19H19ClN2O3S/c20-13-9-10-17-16(11-13)15-7-3-4-8-18(15)26(24,25)22(17)12-19(23)21-14-5-1-2-6-14/h3-4,7-11,14H,1-2,5-6,12H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3249 kcal/mol

Physical Properties
Molecular Weight: 390.891 g/mol	logS: -5.76596	SlogP: 3.5745	Reactive groups: 0

Topological Properties
Globularity: 0.037283	Sterimol/B1: 3.01106	Sterimol/B2: 3.87039	Sterimol/B3: 3.97094
Sterimol/B4: 8.16631	Sterimol/L: 16.9215

Surface and Volume Properties
Accessible surface: 607.487	Positive charged surface: 310.239	Negative charged surface: 287.809	Volume: 339.375
Hydrophobic surface: 518.736	Hydrophilic surface: 88.751

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.