MMsINC Database Search


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MMsINC code: MMs02800555

Type: Neutral
Formula: C₁₄H₁₃ClN₆O₂S

SMILES:

Clc1cc(NC(=O)CSc2[nH]c3ncnc(N)c3n2)c(OC)cc1

InChI:

InChI=1/C14H13ClN6O2S/c1-23-9-3-2-7(15)4-8(9)19-10(22)5-24-14-20-11-12(16)17-6-18-13(11)21-14/h2-4,6H,5H2,1H3,(H,19,22)(H3,16,17,18,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.319 kcal/mol

Physical Properties
Molecular Weight: 364.817 g/mol	logS: -5.90832	SlogP: 2.3279	Reactive groups: 0

Topological Properties
Globularity: 0.0122239	Sterimol/B1: 2.34422	Sterimol/B2: 2.48046	Sterimol/B3: 3.35421
Sterimol/B4: 8.54153	Sterimol/L: 18.3881

Surface and Volume Properties
Accessible surface: 598.332	Positive charged surface: 387.469	Negative charged surface: 210.863	Volume: 302.5
Hydrophobic surface: 324.327	Hydrophilic surface: 274.005

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	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.