MMsINC Database Search


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MMsINC code: MMs01764331

Type: Neutral
Formula: C₁₇H₁₄Cl₃N₃O₂S

SMILES:

ClC(Cl)(Cl)C(Sc1[nH]c2c(n1)cccc2)NC(=O)c1ccc(OC)cc1

InChI:

InChI=1/C17H14Cl3N3O2S/c1-25-11-8-6-10(7-9-11)14(24)23-15(17(18,19)20)26-16-21-12-4-2-3-5-13(12)22-16/h2-9,15H,1H3,(H,21,22)(H,23,24)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.1372 kcal/mol

Physical Properties
Molecular Weight: 430.743 g/mol	logS: -7.70706	SlogP: 5.2098	Reactive groups: 0

Topological Properties
Globularity: 0.0497797	Sterimol/B1: 3.42209	Sterimol/B2: 4.74475	Sterimol/B3: 5.15322
Sterimol/B4: 5.58047	Sterimol/L: 20.1779

Surface and Volume Properties
Accessible surface: 636.292	Positive charged surface: 289.561	Negative charged surface: 346.732	Volume: 351.625
Hydrophobic surface: 391.971	Hydrophilic surface: 244.321

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.