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MMsINC code: MMs01685739

Type: Neutral
Formula: C₁₈H₁₆ClN₃O₂S

SMILES:

Clc1ccc(cc1)C(=O)NCCC(=O)Nc1cc2sc(nc2cc1)C

InChI:

InChI=1/C18H16ClN3O2S/c1-11-21-15-7-6-14(10-16(15)25-11)22-17(23)8-9-20-18(24)12-2-4-13(19)5-3-12/h2-7,10H,8-9H2,1H3,(H,20,24)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.7874 kcal/mol

Physical Properties
Molecular Weight: 373.864 g/mol	logS: -4.82105	SlogP: 4.01672	Reactive groups: 0

Topological Properties
Globularity: 0.00816123	Sterimol/B1: 2.55722	Sterimol/B2: 2.69851	Sterimol/B3: 2.77716
Sterimol/B4: 6.33748	Sterimol/L: 22.409

Surface and Volume Properties
Accessible surface: 643.338	Positive charged surface: 331.924	Negative charged surface: 311.414	Volume: 331.375
Hydrophobic surface: 534.146	Hydrophilic surface: 109.192

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.