MMsINC Database Search


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MMsINC code: MMs03838232

Type: Neutral
Formula: C₁₅H₁₁ClN₃S₂+

SMILES:

Clc1sc(cc1)-c1nc(sc1)-c1[n+]2c([nH]c1C)cccc2

InChI:

InChI=1/C15H10ClN3S2/c1-9-14(19-7-3-2-4-13(19)17-9)15-18-10(8-20-15)11-5-6-12(16)21-11/h2-8H,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4091 kcal/mol

Physical Properties
Molecular Weight: 332.859 g/mol	logS: -6.48366	SlogP: 4.56722	Reactive groups: 0

Topological Properties
Globularity: 0.00354402	Sterimol/B1: 2.32842	Sterimol/B2: 2.39809	Sterimol/B3: 2.51354
Sterimol/B4: 7.03943	Sterimol/L: 16.9426

Surface and Volume Properties
Accessible surface: 534.389	Positive charged surface: 255.179	Negative charged surface: 279.211	Volume: 282.75
Hydrophobic surface: 454.151	Hydrophilic surface: 80.238

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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.