MMsINC Database Search


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MMsINC code: MMs01476885

Type: Neutral
Formula: C₁₇H₁₆ClN₃O₂S

SMILES:

Clc1cc2[nH]c(SCC(=O)NCc3ccc(OC)cc3)nc2cc1

InChI:

InChI=1/C17H16ClN3O2S/c1-23-13-5-2-11(3-6-13)9-19-16(22)10-24-17-20-14-7-4-12(18)8-15(14)21-17/h2-8H,9-10H2,1H3,(H,19,22)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2549 kcal/mol

Physical Properties
Molecular Weight: 361.853 g/mol	logS: -6.15286	SlogP: 3.8998	Reactive groups: 0

Topological Properties
Globularity: 0.0287836	Sterimol/B1: 2.69209	Sterimol/B2: 2.94555	Sterimol/B3: 4.56244
Sterimol/B4: 6.96662	Sterimol/L: 21.2218

Surface and Volume Properties
Accessible surface: 630.109	Positive charged surface: 360.959	Negative charged surface: 269.151	Volume: 324.375
Hydrophobic surface: 481.638	Hydrophilic surface: 148.471

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.