MMsINC Database Search


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MMsINC code: MMs01750800

Type: Neutral
Formula: C₁₄H₉ClN₄S₂

SMILES:

Clc1ccc(cc1)-c1n2N=C(Sc2nn1)Cc1sccc1

InChI:

InChI=1/C14H9ClN4S2/c15-10-5-3-9(4-6-10)13-16-17-14-19(13)18-12(21-14)8-11-2-1-7-20-11/h1-7H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2877 kcal/mol

Physical Properties
Molecular Weight: 332.839 g/mol	logS: -6.70365	SlogP: 4.16997	Reactive groups: 0

Topological Properties
Globularity: 0.0502609	Sterimol/B1: 2.80663	Sterimol/B2: 3.21391	Sterimol/B3: 4.40882
Sterimol/B4: 8.16284	Sterimol/L: 12.3742

Surface and Volume Properties
Accessible surface: 516.262	Positive charged surface: 199.968	Negative charged surface: 316.294	Volume: 278.5
Hydrophobic surface: 444.862	Hydrophilic surface: 71.4

Pharmacophoric Properties
Hydrogen bond donors: 0	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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Ions/Tautomers related molecules: no related molecules available.