MMsINC Database Search


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MMsINC code: MMs01938111

Type: Neutral
Formula: C₁₅H₁₃ClN₄O₂S

SMILES:

Clc1cc2[nH]c(SCC(=O)Nc3ccccc3OC)nc2nc1

InChI:

InChI=1/C15H13ClN4O2S/c1-22-12-5-3-2-4-10(12)18-13(21)8-23-15-19-11-6-9(16)7-17-14(11)20-15/h2-7H,8H2,1H3,(H,18,21)(H,17,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3946 kcal/mol

Physical Properties
Molecular Weight: 348.814 g/mol	logS: -6.18774	SlogP: 3.3507	Reactive groups: 0

Topological Properties
Globularity: 0.00950978	Sterimol/B1: 2.36632	Sterimol/B2: 2.50829	Sterimol/B3: 2.99124
Sterimol/B4: 7.40891	Sterimol/L: 19.5609

Surface and Volume Properties
Accessible surface: 587.797	Positive charged surface: 346.34	Negative charged surface: 241.456	Volume: 298.5
Hydrophobic surface: 430.324	Hydrophilic surface: 157.473

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.