MMsINC Database Search


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MMsINC code: MMs02685396

Type: Neutral
Formula: C₁₅H₁₃ClN₂O₂S

SMILES:

Clc1cc(NC(=S)NC(=O)c2ccccc2)ccc1OC

InChI:

InChI=1/C15H13ClN2O2S/c1-20-13-8-7-11(9-12(13)16)17-15(21)18-14(19)10-5-3-2-4-6-10/h2-9H,1H3,(H2,17,18,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.031 kcal/mol

Physical Properties
Molecular Weight: 320.8 g/mol	logS: -5.60303	SlogP: 3.4754	Reactive groups: 0

Topological Properties
Globularity: 0.016651	Sterimol/B1: 2.53943	Sterimol/B2: 2.62174	Sterimol/B3: 3.57995
Sterimol/B4: 5.9629	Sterimol/L: 18.2305

Surface and Volume Properties
Accessible surface: 542.065	Positive charged surface: 287.435	Negative charged surface: 254.63	Volume: 281
Hydrophobic surface: 430.336	Hydrophilic surface: 111.729

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.