MMsINC Database Search


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MMsINC code: MMs00557847

Type: Neutral
Formula: C₁₅H₁₃ClN₄O₂S

SMILES:

Clc1cc(NC(=O)CSc2[nH]c3cccnc3n2)c(OC)cc1

InChI:

InChI=1/C15H13ClN4O2S/c1-22-12-5-4-9(16)7-11(12)18-13(21)8-23-15-19-10-3-2-6-17-14(10)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)=72.8008 kcal/mol

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

Topological Properties
Globularity: 0.00974191	Sterimol/B1: 2.37011	Sterimol/B2: 2.50775	Sterimol/B3: 3.00104
Sterimol/B4: 8.6126	Sterimol/L: 18.3557

Surface and Volume Properties
Accessible surface: 589.786	Positive charged surface: 349.015	Negative charged surface: 240.771	Volume: 300.125
Hydrophobic surface: 432.062	Hydrophilic surface: 157.724

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.