MMsINC Database Search


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MMsINC code: MMs01029709

Type: Neutral
Formula: C₁₈H₁₈ClN₃O₂S

SMILES:

Clc1ccc(cc1)CNC(=O)CCCN1c2cccnc2SCC1=O

InChI:

InChI=1/C18H18ClN3O2S/c19-14-7-5-13(6-8-14)11-21-16(23)4-2-10-22-15-3-1-9-20-18(15)25-12-17(22)24/h1,3,5-9H,2,4,10-12H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4043 kcal/mol

Physical Properties
Molecular Weight: 375.88 g/mol	logS: -4.46279	SlogP: 3.5367	Reactive groups: 0

Topological Properties
Globularity: 0.0319178	Sterimol/B1: 2.45311	Sterimol/B2: 3.33335	Sterimol/B3: 3.39277
Sterimol/B4: 7.60359	Sterimol/L: 19.7554

Surface and Volume Properties
Accessible surface: 625.675	Positive charged surface: 355.256	Negative charged surface: 270.419	Volume: 335.375
Hydrophobic surface: 475.661	Hydrophilic surface: 150.014

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.