MMsINC Database Search


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MMsINC code: MMs02814742

Type: Neutral
Formula: C₁₄H₁₁ClN₄S

SMILES:

Clc1ccc(Sc2cc3c(nc(nc3N)N)cc2)cc1

InChI:

InChI=1/C14H11ClN4S/c15-8-1-3-9(4-2-8)20-10-5-6-12-11(7-10)13(16)19-14(17)18-12/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)=19.9415 kcal/mol

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

Topological Properties
Globularity: 0.123547	Sterimol/B1: 4.23893	Sterimol/B2: 4.40376	Sterimol/B3: 4.83645
Sterimol/B4: 4.91166	Sterimol/L: 14.9783

Surface and Volume Properties
Accessible surface: 506.727	Positive charged surface: 259.439	Negative charged surface: 242.99	Volume: 262.875
Hydrophobic surface: 289.596	Hydrophilic surface: 217.131

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.