MMsINC Database Search


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MMsINC code: MMs00229032

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.0575 kcal/mol

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

Topological Properties
Globularity: 0.165514	Sterimol/B1: 2.50217	Sterimol/B2: 4.7341	Sterimol/B3: 5.36327
Sterimol/B4: 6.27822	Sterimol/L: 14.7126

Surface and Volume Properties
Accessible surface: 546.796	Positive charged surface: 267.407	Negative charged surface: 279.389	Volume: 318.125
Hydrophobic surface: 428.203	Hydrophilic surface: 118.593

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.