MMsINC Database Search


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MMsINC code: MMs03708224

Type: Neutral
Formula: C₁₇H₁₄Cl₂N₂O₂S

SMILES:

Clc1cc(Sc2c3cc(Cl)ccc3[nH]c2C(OCC)=O)c(N)cc1

InChI:

InChI=1/C17H14Cl2N2O2S/c1-2-23-17(22)15-16(11-7-9(18)4-6-13(11)21-15)24-14-8-10(19)3-5-12(14)20/h3-8,21H,2,20H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4564 kcal/mol

Physical Properties
Molecular Weight: 381.283 g/mol	logS: -6.57136	SlogP: 5.3848	Reactive groups: 0

Topological Properties
Globularity: 0.182074	Sterimol/B1: 4.2366	Sterimol/B2: 4.77164	Sterimol/B3: 5.36512
Sterimol/B4: 8.01129	Sterimol/L: 13.616

Surface and Volume Properties
Accessible surface: 601.789	Positive charged surface: 291.318	Negative charged surface: 307.477	Volume: 324.375
Hydrophobic surface: 473.256	Hydrophilic surface: 128.533

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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: 1

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Ions/Tautomers related molecules: no related molecules available.