MMsINC Database Search


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MMsINC code: MMs01020147

Type: Neutral
Formula: C₁₈H₁₄Cl₂N₂O₂S

SMILES:

Clc1cc(NC(=O)CSC2=CC(=O)N(c3c2cc(Cl)cc3)C)ccc1

InChI:

InChI=1/C18H14Cl2N2O2S/c1-22-15-6-5-12(20)8-14(15)16(9-18(22)24)25-10-17(23)21-13-4-2-3-11(19)7-13/h2-9H,10H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.3235 kcal/mol

Physical Properties
Molecular Weight: 393.294 g/mol	logS: -6.63164	SlogP: 4.6826	Reactive groups: 0

Topological Properties
Globularity: 0.0115578	Sterimol/B1: 2.59302	Sterimol/B2: 2.85338	Sterimol/B3: 3.51033
Sterimol/B4: 8.67379	Sterimol/L: 18.1316

Surface and Volume Properties
Accessible surface: 614.717	Positive charged surface: 283.464	Negative charged surface: 331.253	Volume: 333.375
Hydrophobic surface: 501.087	Hydrophilic surface: 113.63

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