MMsINC Database Search


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MMsINC code: MMs02597468

Type: Neutral
Formula: C₁₇H₁₆Cl₂N₂O₂S

SMILES:

Clc1cccc(NC(=O)CSCC(=O)Nc2ccc(Cl)cc2)c1C

InChI:

InChI=1/C17H16Cl2N2O2S/c1-11-14(19)3-2-4-15(11)21-17(23)10-24-9-16(22)20-13-7-5-12(18)6-8-13/h2-8H,9-10H2,1H3,(H,20,22)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.316 kcal/mol

Physical Properties
Molecular Weight: 383.299 g/mol	logS: -6.20433	SlogP: 4.61222	Reactive groups: 0

Topological Properties
Globularity: 0.0111291	Sterimol/B1: 1.969	Sterimol/B2: 2.74343	Sterimol/B3: 3.35823
Sterimol/B4: 6.81925	Sterimol/L: 21.8645

Surface and Volume Properties
Accessible surface: 633.567	Positive charged surface: 307.163	Negative charged surface: 326.405	Volume: 333.125
Hydrophobic surface: 524.951	Hydrophilic surface: 108.616

Pharmacophoric Properties
Hydrogen bond donors: 2	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.