MMsINC Database Search


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MMsINC code: MMs03469637

Type: Neutral
Formula: C₁₄H₁₁ClN₄S

SMILES:

Clc1cc(Sc2c3c(nc(nc3N)N)ccc2)ccc1

InChI:

InChI=1/C14H11ClN4S/c15-8-3-1-4-9(7-8)20-11-6-2-5-10-12(11)13(16)19-14(17)18-10/h1-7H,(H4,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.8273 kcal/mol

Physical Properties
Molecular Weight: 302.789 g/mol	logS: -6.06873	SlogP: 3.5988	Reactive groups: 0

Topological Properties
Globularity: 0.0730674	Sterimol/B1: 2.45237	Sterimol/B2: 4.36897	Sterimol/B3: 5.00165
Sterimol/B4: 5.87654	Sterimol/L: 15.1274

Surface and Volume Properties
Accessible surface: 503.312	Positive charged surface: 268.89	Negative charged surface: 228.677	Volume: 261.25
Hydrophobic surface: 313.242	Hydrophilic surface: 190.07

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.