MMsINC Database Search


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MMsINC code: MMs01521972

Type: Neutral
Formula: C₁₅H₁₃ClN₂O₂S

SMILES:

Clc1ccc(cc1)C(=O)NNC(=O)CSc1ccccc1

InChI:

InChI=1/C15H13ClN2O2S/c16-12-8-6-11(7-9-12)15(20)18-17-14(19)10-21-13-4-2-1-3-5-13/h1-9H,10H2,(H,17,19)(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.2249 kcal/mol

Physical Properties
Molecular Weight: 320.8 g/mol	logS: -5.36553	SlogP: 2.8933	Reactive groups: 0

Topological Properties
Globularity: 0.00182426	Sterimol/B1: 2.37293	Sterimol/B2: 2.37716	Sterimol/B3: 3.35084
Sterimol/B4: 4.53328	Sterimol/L: 20.171

Surface and Volume Properties
Accessible surface: 564.295	Positive charged surface: 249.252	Negative charged surface: 315.043	Volume: 283.25
Hydrophobic surface: 427.8	Hydrophilic surface: 136.495

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.