MMsINC Database Search


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MMsINC code: MMs03608047

Type: Neutral
Formula: C₁₆H₁₂Cl₂N₂O₂S

SMILES:

Clc1cccc(NC(=O)CSc2oc3c(n2)cc(Cl)cc3)c1C

InChI:

InChI=1/C16H12Cl2N2O2S/c1-9-11(18)3-2-4-12(9)19-15(21)8-23-16-20-13-7-10(17)5-6-14(13)22-16/h2-7H,8H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6635 kcal/mol

Physical Properties
Molecular Weight: 367.256 g/mol	logS: -7.26351	SlogP: 5.17382	Reactive groups: 0

Topological Properties
Globularity: 0.0110376	Sterimol/B1: 2.0416	Sterimol/B2: 2.39813	Sterimol/B3: 2.93563
Sterimol/B4: 6.49489	Sterimol/L: 19.9169

Surface and Volume Properties
Accessible surface: 593.074	Positive charged surface: 259.395	Negative charged surface: 333.679	Volume: 308.125
Hydrophobic surface: 476.71	Hydrophilic surface: 116.364

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.