MMsINC Database Search


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MMsINC code: MMs01029819

Type: Neutral
Formula: C₁₇H₁₆ClN₃O₂S

SMILES:

Clc1ccc(NC(=O)CN2c3c(SCC2=O)nc(cc3C)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.891 kcal/mol

Physical Properties
Molecular Weight: 361.853 g/mol	logS: -4.90892	SlogP: 3.42924	Reactive groups: 0

Topological Properties
Globularity: 0.17382	Sterimol/B1: 2.42995	Sterimol/B2: 3.31017	Sterimol/B3: 6.34291
Sterimol/B4: 7.29034	Sterimol/L: 16.3649

Surface and Volume Properties
Accessible surface: 585.799	Positive charged surface: 310.802	Negative charged surface: 274.997	Volume: 317.125
Hydrophobic surface: 465.318	Hydrophilic surface: 120.481

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.