MMsINC Database Search


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MMsINC code: MMs02974816

Type: Neutral
Formula: C₁₈H₁₈ClIN₂O₂S

SMILES:

Ic1cc(Cl)c(NC(=S)NC(=O)c2cc(OCCCC)ccc2)cc1

InChI:

InChI=1/C18H18ClIN2O2S/c1-2-3-9-24-14-6-4-5-12(10-14)17(23)22-18(25)21-16-8-7-13(20)11-15(16)19/h4-8,10-11H,2-3,9H2,1H3,(H2,21,22,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.188 kcal/mol

Physical Properties
Molecular Weight: 488.777 g/mol	logS: -7.63875	SlogP: 5.2503	Reactive groups: 0

Topological Properties
Globularity: 0.0127038	Sterimol/B1: 3.06136	Sterimol/B2: 3.09696	Sterimol/B3: 3.2273
Sterimol/B4: 6.05291	Sterimol/L: 23.6231

Surface and Volume Properties
Accessible surface: 680.689	Positive charged surface: 319.367	Negative charged surface: 361.322	Volume: 365.375
Hydrophobic surface: 551.392	Hydrophilic surface: 129.297

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.