MMsINC Database Search


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MMsINC code: MMs02146771

Type: Neutral
Formula: C₁₄H₁₁ClN₄S

SMILES:

Clc1ccc(Sc2c3c(nc(nc3N)N)ccc2)cc1

InChI:

InChI=1/C14H11ClN4S/c15-8-4-6-9(7-5-8)20-11-3-1-2-10-12(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)=39.0422 kcal/mol

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

Topological Properties
Globularity: 0.0657904	Sterimol/B1: 2.43989	Sterimol/B2: 3.55075	Sterimol/B3: 3.82031
Sterimol/B4: 6.92765	Sterimol/L: 16.3054

Surface and Volume Properties
Accessible surface: 499.57	Positive charged surface: 269.305	Negative charged surface: 224.858	Volume: 259.875
Hydrophobic surface: 307.859	Hydrophilic surface: 191.711

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.