MMsINC Database Search


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MMsINC code: MMs01028335

Type: Neutral
Formula: C₁₇H₁₅ClN₂O₂S

SMILES:

Clc1cc(ccc1)CNC(=O)C(N1Sc2c(cccc2)C1=O)C

InChI:

InChI=1/C17H15ClN2O2S/c1-11(16(21)19-10-12-5-4-6-13(18)9-12)20-17(22)14-7-2-3-8-15(14)23-20/h2-9,11H,10H2,1H3,(H,19,21)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1132 kcal/mol

Physical Properties
Molecular Weight: 346.838 g/mol	logS: -5.70915	SlogP: 3.7742	Reactive groups: 0

Topological Properties
Globularity: 0.0616191	Sterimol/B1: 2.35774	Sterimol/B2: 3.12753	Sterimol/B3: 5.24038
Sterimol/B4: 5.54744	Sterimol/L: 18.2899

Surface and Volume Properties
Accessible surface: 588.245	Positive charged surface: 282.612	Negative charged surface: 305.633	Volume: 309
Hydrophobic surface: 507.337	Hydrophilic surface: 80.908

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.