MMsINC Database Search


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MMsINC code: MMs00663018

Type: Neutral
Formula: C₁₈H₁₇ClN₆OS

SMILES:

Clc1ccc(NC(=S)NC(Nc2nc(c3cc(OC)ccc3n2)C)=N)cc1

InChI:

InChI=1/C18H17ClN6OS/c1-10-14-9-13(26-2)7-8-15(14)23-17(21-10)24-16(20)25-18(27)22-12-5-3-11(19)4-6-12/h3-9H,1-2H3,(H4,20,21,22,23,24,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.401 kcal/mol

Physical Properties
Molecular Weight: 400.894 g/mol	logS: -7.36564	SlogP: 3.93349	Reactive groups: 0

Topological Properties
Globularity: 0.0281272	Sterimol/B1: 3.33516	Sterimol/B2: 3.5074	Sterimol/B3: 3.72929
Sterimol/B4: 8.6032	Sterimol/L: 17.5922

Surface and Volume Properties
Accessible surface: 640.811	Positive charged surface: 364.936	Negative charged surface: 270.875	Volume: 352
Hydrophobic surface: 457.787	Hydrophilic surface: 183.024

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.