MMsINC Database Search


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MMsINC code: MMs01679277

Type: Neutral
Formula: C₁₇H₁₄Cl₂N₄O₂S

SMILES:

Clc1c(C)c(Cl)cnc1NC(=O)CSc1oc(nn1)-c1ccccc1C

InChI:

InChI=1/C17H14Cl2N4O2S/c1-9-5-3-4-6-11(9)16-22-23-17(25-16)26-8-13(24)21-15-14(19)10(2)12(18)7-20-15/h3-7H,8H2,1-2H3,(H,20,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.086 kcal/mol

Physical Properties
Molecular Weight: 409.297 g/mol	logS: -8.12757	SlogP: 4.78604	Reactive groups: 0

Topological Properties
Globularity: 0.00349528	Sterimol/B1: 2.33736	Sterimol/B2: 2.37735	Sterimol/B3: 2.51223
Sterimol/B4: 6.65837	Sterimol/L: 21.5596

Surface and Volume Properties
Accessible surface: 638.746	Positive charged surface: 312.358	Negative charged surface: 326.388	Volume: 343.125
Hydrophobic surface: 494.226	Hydrophilic surface: 144.52

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.