MMsINC Database Search


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MMsINC code: MMs00627560

Type: Neutral
Formula: C₁₆H₁₈ClN₅S

SMILES:

Clc1cccc(NC(=S)N2CCN(CC2)c2ncccn2)c1C

InChI:

InChI=1/C16H18ClN5S/c1-12-13(17)4-2-5-14(12)20-16(23)22-10-8-21(9-11-22)15-18-6-3-7-19-15/h2-7H,8-11H2,1H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.826 kcal/mol

Physical Properties
Molecular Weight: 347.874 g/mol	logS: -5.04573	SlogP: 2.95742	Reactive groups: 0

Topological Properties
Globularity: 0.0520626	Sterimol/B1: 2.11565	Sterimol/B2: 3.37832	Sterimol/B3: 3.83065
Sterimol/B4: 6.63244	Sterimol/L: 17.9555

Surface and Volume Properties
Accessible surface: 574.935	Positive charged surface: 367.373	Negative charged surface: 207.562	Volume: 313.875
Hydrophobic surface: 486.826	Hydrophilic surface: 88.109

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.