MMsINC Database Search


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MMsINC code: MMs01705362

Type: Neutral
Formula: C₁₅H₁₅ClN₂O₂S

SMILES:

Clc1ccc(NC(=O)CN(C(=O)c2sc(cc2)C)C)cc1

InChI:

InChI=1/C15H15ClN2O2S/c1-10-3-8-13(21-10)15(20)18(2)9-14(19)17-12-6-4-11(16)5-7-12/h3-8H,9H2,1-2H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.377 kcal/mol

Physical Properties
Molecular Weight: 322.816 g/mol	logS: -4.2758	SlogP: 3.42062	Reactive groups: 0

Topological Properties
Globularity: 0.0809843	Sterimol/B1: 3.15176	Sterimol/B2: 3.79735	Sterimol/B3: 4.85709
Sterimol/B4: 5.31775	Sterimol/L: 17.6048

Surface and Volume Properties
Accessible surface: 554.27	Positive charged surface: 292.62	Negative charged surface: 261.651	Volume: 288.875
Hydrophobic surface: 480.202	Hydrophilic surface: 74.068

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.