MMsINC Database Search


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MMsINC code: MMs02011890

Type: Neutral
Formula: C₁₈H₁₂Cl₂N₂O₂S

SMILES:

Clc1cc(cc(Cl)c1)C(=O)Nc1sc(C(=O)C)c(n1)-c1ccccc1

InChI:

InChI=1/C18H12Cl2N2O2S/c1-10(23)16-15(11-5-3-2-4-6-11)21-18(25-16)22-17(24)12-7-13(19)9-14(20)8-12/h2-9H,1H3,(H,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3406 kcal/mol

Physical Properties
Molecular Weight: 391.278 g/mol	logS: -7.15519	SlogP: 5.5718	Reactive groups: 0

Topological Properties
Globularity: 0.0188797	Sterimol/B1: 1.98348	Sterimol/B2: 2.64669	Sterimol/B3: 3.24976
Sterimol/B4: 9.2041	Sterimol/L: 17.7723

Surface and Volume Properties
Accessible surface: 606.814	Positive charged surface: 254.792	Negative charged surface: 352.023	Volume: 326.75
Hydrophobic surface: 520.662	Hydrophilic surface: 86.152

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.