MMsINC Database Search


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MMsINC code: MMs00618570

Type: Neutral
Formula: C₁₇H₁₇ClN₂O₂S

SMILES:

Clc1ccc(NC(=S)NC(=O)c2ccc(OC(C)C)cc2)cc1

InChI:

InChI=1/C17H17ClN2O2S/c1-11(2)22-15-9-3-12(4-10-15)16(21)20-17(23)19-14-7-5-13(18)6-8-14/h3-11H,1-2H3,(H2,19,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.952 kcal/mol

Physical Properties
Molecular Weight: 348.854 g/mol	logS: -6.25745	SlogP: 4.254	Reactive groups: 0

Topological Properties
Globularity: 0.0227364	Sterimol/B1: 1.9981	Sterimol/B2: 3.6262	Sterimol/B3: 4.41134
Sterimol/B4: 4.71601	Sterimol/L: 20.7976

Surface and Volume Properties
Accessible surface: 597.615	Positive charged surface: 301.311	Negative charged surface: 296.304	Volume: 316.5
Hydrophobic surface: 442.302	Hydrophilic surface: 155.313

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.