MMsINC Database Search


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MMsINC code: MMs00962180

Type: Neutral
Formula: C₁₈H₂₁ClN₂O₂S

SMILES:

Clc1cc2nc3c(CCCC3)c(SCC(=O)NCCOC)c2cc1

InChI:

InChI=1/C18H21ClN2O2S/c1-23-9-8-20-17(22)11-24-18-13-4-2-3-5-15(13)21-16-10-12(19)6-7-14(16)18/h6-7,10H,2-5,8-9,11H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6189 kcal/mol

Physical Properties
Molecular Weight: 364.897 g/mol	logS: -5.13313	SlogP: 3.62164	Reactive groups: 0

Topological Properties
Globularity: 0.079969	Sterimol/B1: 2.23573	Sterimol/B2: 4.77755	Sterimol/B3: 5.82791
Sterimol/B4: 8.29696	Sterimol/L: 15.9292

Surface and Volume Properties
Accessible surface: 629.117	Positive charged surface: 416.407	Negative charged surface: 208.724	Volume: 335.375
Hydrophobic surface: 536.611	Hydrophilic surface: 92.506

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.