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MMsINC code: MMs00231560

Type: Neutral
Formula: C₁₇H₁₆ClN₃O₂S

SMILES:

Clc1cc(NC(=O)C=2C(NC(=O)NC=2C)c2sccc2)c(cc1)C

InChI:

InChI=1/C17H16ClN3O2S/c1-9-5-6-11(18)8-12(9)20-16(22)14-10(2)19-17(23)21-15(14)13-4-3-7-24-13/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)=40.9893 kcal/mol

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

Topological Properties
Globularity: 0.223113	Sterimol/B1: 2.26235	Sterimol/B2: 4.14065	Sterimol/B3: 7.09339
Sterimol/B4: 7.27888	Sterimol/L: 14.4429

Surface and Volume Properties
Accessible surface: 559.048	Positive charged surface: 261.428	Negative charged surface: 297.62	Volume: 317.125
Hydrophobic surface: 444.196	Hydrophilic surface: 114.852

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.