MMsINC Database Search


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MMsINC code: MMs02064415

Type: Neutral
Formula: C₁₄H₁₃ClN₂O₂S

SMILES:

Clc1cc(NC(=O)C(=O)NCc2sccc2)ccc1C

InChI:

InChI=1/C14H13ClN2O2S/c1-9-4-5-10(7-12(9)15)17-14(19)13(18)16-8-11-3-2-6-20-11/h2-7H,8H2,1H3,(H,16,18)(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3652 kcal/mol

Physical Properties
Molecular Weight: 308.789 g/mol	logS: -4.22887	SlogP: 3.23122	Reactive groups: 0

Topological Properties
Globularity: 0.0300497	Sterimol/B1: 3.01296	Sterimol/B2: 3.75531	Sterimol/B3: 3.90686
Sterimol/B4: 5.30166	Sterimol/L: 17.2754

Surface and Volume Properties
Accessible surface: 548.014	Positive charged surface: 262.444	Negative charged surface: 285.571	Volume: 270.875
Hydrophobic surface: 442.386	Hydrophilic surface: 105.628

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.