MMsINC Database Search


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MMsINC code: MMs00446309

Type: Neutral
Formula: C₁₇H₁₇ClN₂O₂S

SMILES:

Clc1cc(C)c(NC(=O)C2N(CCC2)C(=O)c2sccc2)cc1

InChI:

InChI=1/C17H17ClN2O2S/c1-11-10-12(18)6-7-13(11)19-16(21)14-4-2-8-20(14)17(22)15-5-3-9-23-15/h3,5-7,9-10,14H,2,4,8H2,1H3,(H,19,21)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.934 kcal/mol

Physical Properties
Molecular Weight: 348.854 g/mol	logS: -4.67526	SlogP: 3.95322	Reactive groups: 0

Topological Properties
Globularity: 0.0294705	Sterimol/B1: 2.65131	Sterimol/B2: 3.31063	Sterimol/B3: 3.74658
Sterimol/B4: 6.9216	Sterimol/L: 16.4831

Surface and Volume Properties
Accessible surface: 567.072	Positive charged surface: 293.717	Negative charged surface: 273.355	Volume: 311.625
Hydrophobic surface: 523.468	Hydrophilic surface: 43.604

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.