MMsINC Database Search


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MMsINC code: MMs01528929

Type: Tautomer
Formula: C₁₄H₁₇ClN₄S

SMILES:

Clc1ccc(N2C(=NNC2=S)CN2CCCCC2)cc1

InChI:

InChI=1/C14H17ClN4S/c15-11-4-6-12(7-5-11)19-13(16-17-14(19)20)10-18-8-2-1-3-9-18/h4-7H,1-3,8-10H2,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.7267 kcal/mol

Physical Properties
Molecular Weight: 308.837 g/mol	logS: -4.50476	SlogP: 2.8339	Reactive groups: 0

Topological Properties
Globularity: 0.10337	Sterimol/B1: 2.70105	Sterimol/B2: 4.57187	Sterimol/B3: 5.12701
Sterimol/B4: 5.36656	Sterimol/L: 14.9708

Surface and Volume Properties
Accessible surface: 532.993	Positive charged surface: 305.748	Negative charged surface: 227.245	Volume: 281.75
Hydrophobic surface: 409.397	Hydrophilic surface: 123.596

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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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Parent related molecule:

MMs01528928
ENAMINE-ZINC03887765