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MMsINC code: MMs03726952

Type: Neutral
Formula: C₁₆H₁₅ClN₂O₂S

SMILES:

Clc1ccc(cc1)C(=O)NNC(=O)c1ccc(cc1)CSC

InChI:

InChI=1/C16H15ClN2O2S/c1-22-10-11-2-4-12(5-3-11)15(20)18-19-16(21)13-6-8-14(17)9-7-13/h2-9H,10H2,1H3,(H,18,20)(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3755 kcal/mol

Physical Properties
Molecular Weight: 334.827 g/mol	logS: -5.28313	SlogP: 3.5442	Reactive groups: 0

Topological Properties
Globularity: 0.00948653	Sterimol/B1: 2.50947	Sterimol/B2: 3.32089	Sterimol/B3: 3.4137
Sterimol/B4: 4.95854	Sterimol/L: 21.1265

Surface and Volume Properties
Accessible surface: 596.754	Positive charged surface: 278.906	Negative charged surface: 317.848	Volume: 303.25
Hydrophobic surface: 455.786	Hydrophilic surface: 140.968

Pharmacophoric Properties
Hydrogen bond donors: 2	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.