MMsINC Database Search


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MMsINC code: MMs00633094

Type: Neutral
Formula: C₁₆H₁₈ClN₅S

SMILES:

Clc1ccc(cc1)CNC(=S)N1CCN(CC1)c1ncccn1

InChI:

InChI=1/C16H18ClN5S/c17-14-4-2-13(3-5-14)12-20-16(23)22-10-8-21(9-11-22)15-18-6-1-7-19-15/h1-7H,8-12H2,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.5659 kcal/mol

Physical Properties
Molecular Weight: 347.874 g/mol	logS: -4.8293	SlogP: 2.5931	Reactive groups: 0

Topological Properties
Globularity: 0.0652426	Sterimol/B1: 3.24684	Sterimol/B2: 3.47413	Sterimol/B3: 4.18138
Sterimol/B4: 7.39428	Sterimol/L: 17.748

Surface and Volume Properties
Accessible surface: 600.534	Positive charged surface: 379.058	Negative charged surface: 221.475	Volume: 317.375
Hydrophobic surface: 498.515	Hydrophilic surface: 102.019

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.