MMsINC Database Search


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MMsINC code: MMs00084477

Type: Neutral
Formula: C₁₅H₁₁ClN₂O₂S

SMILES:

Clc1ccc(cc1)C(=O)Nc1sc2cc(OC)ccc2n1

InChI:

InChI=1/C15H11ClN2O2S/c1-20-11-6-7-12-13(8-11)21-15(17-12)18-14(19)9-2-4-10(16)5-3-9/h2-8H,1H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8682 kcal/mol

Physical Properties
Molecular Weight: 318.784 g/mol	logS: -5.42639	SlogP: 4.2106	Reactive groups: 0

Topological Properties
Globularity: 0.0022413	Sterimol/B1: 2.37452	Sterimol/B2: 2.37558	Sterimol/B3: 3.52498
Sterimol/B4: 4.74068	Sterimol/L: 19.6356

Surface and Volume Properties
Accessible surface: 541.028	Positive charged surface: 270.473	Negative charged surface: 270.555	Volume: 275.625
Hydrophobic surface: 460.462	Hydrophilic surface: 80.566

Pharmacophoric Properties
Hydrogen bond donors: 1	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.