MMsINC Database Search


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MMsINC code: MMs01029815

Type: Neutral
Formula: C₁₇H₁₆ClN₃O₂S

SMILES:

Clc1ccccc1NC(=O)CN1c2c(SCC1=O)nc(cc2C)C

InChI:

InChI=1/C17H16ClN3O2S/c1-10-7-11(2)19-17-16(10)21(15(23)9-24-17)8-14(22)20-13-6-4-3-5-12(13)18/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)=136.128 kcal/mol

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

Topological Properties
Globularity: 0.177949	Sterimol/B1: 2.45392	Sterimol/B2: 3.10381	Sterimol/B3: 6.36991
Sterimol/B4: 7.31384	Sterimol/L: 15.6097

Surface and Volume Properties
Accessible surface: 581.076	Positive charged surface: 310.53	Negative charged surface: 270.547	Volume: 320
Hydrophobic surface: 469.002	Hydrophilic surface: 112.074

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.