MMsINC Database Search


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MMsINC code: MMs00786442

Type: Neutral
Formula: C₁₈H₁₇ClN₆S

SMILES:

Clc1cccc(NC(=S)\N=C(\Nc2nc(c3c(n2)cccc3)C)/N)c1C

InChI:

InChI=1/C18H17ClN6S/c1-10-13(19)7-5-9-14(10)23-18(26)25-16(20)24-17-21-11(2)12-6-3-4-8-15(12)22-17/h3-9H,1-2H3,(H4,20,21,22,23,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4841 kcal/mol

Physical Properties
Molecular Weight: 384.895 g/mol	logS: -7.47573	SlogP: 4.02364	Reactive groups: 0

Topological Properties
Globularity: 0.0260237	Sterimol/B1: 2.57302	Sterimol/B2: 3.22503	Sterimol/B3: 5.10154
Sterimol/B4: 7.98689	Sterimol/L: 16.9833

Surface and Volume Properties
Accessible surface: 616.291	Positive charged surface: 322.207	Negative charged surface: 289.055	Volume: 343
Hydrophobic surface: 437.921	Hydrophilic surface: 178.37

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.