MMsINC Database Search


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MMsINC code: MMs01984205

Type: Neutral
Formula: C₁₆H₁₁ClN₂O₂S₃

SMILES:

Clc1cc(NC(=O)CN2C(=O)/C(/SC2=S)=C\c2sccc2)ccc1

InChI:

InChI=1/C16H11ClN2O2S3/c17-10-3-1-4-11(7-10)18-14(20)9-19-15(21)13(24-16(19)22)8-12-5-2-6-23-12/h1-8H,9H2,(H,18,20)/b13-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.595 kcal/mol

Physical Properties
Molecular Weight: 394.927 g/mol	logS: -6.77534	SlogP: 4.2414	Reactive groups: 0

Topological Properties
Globularity: 0.0739456	Sterimol/B1: 2.33322	Sterimol/B2: 4.76017	Sterimol/B3: 4.78318
Sterimol/B4: 6.10187	Sterimol/L: 18.823

Surface and Volume Properties
Accessible surface: 602.808	Positive charged surface: 231.946	Negative charged surface: 370.862	Volume: 322.5
Hydrophobic surface: 433.47	Hydrophilic surface: 169.338

Pharmacophoric Properties
Hydrogen bond donors: 1	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.