MMsINC Database Search


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MMsINC code: MMs00229033

Type: Neutral
Formula: C₁₇H₁₆ClN₃O₂S

SMILES:

Clc1cccc(NC(=O)C=2C(NC(=O)NC=2C)c2sccc2)c1C

InChI:

InChI=1/C17H16ClN3O2S/c1-9-11(18)5-3-6-12(9)20-16(22)14-10(2)19-17(23)21-15(14)13-7-4-8-24-13/h3-8,15H,1-2H3,(H,20,22)(H2,19,21,23)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.166 kcal/mol

Physical Properties
Molecular Weight: 361.853 g/mol	logS: -4.80725	SlogP: 4.07202	Reactive groups: 0

Topological Properties
Globularity: 0.168369	Sterimol/B1: 2.18968	Sterimol/B2: 4.69598	Sterimol/B3: 5.40364
Sterimol/B4: 6.53735	Sterimol/L: 14.7483

Surface and Volume Properties
Accessible surface: 545.821	Positive charged surface: 265.558	Negative charged surface: 280.263	Volume: 316.375
Hydrophobic surface: 429.359	Hydrophilic surface: 116.462

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.