MMsINC Database Search


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MMsINC code: MMs02596343

Type: Neutral
Formula: C₁₉H₁₁ClN₄S₂

SMILES:

Clc1ccc(cc1)-c1c2c(sc1)ncnc2Nc1sc2c(n1)cccc2

InChI:

InChI=1/C19H11ClN4S2/c20-12-7-5-11(6-8-12)13-9-25-18-16(13)17(21-10-22-18)24-19-23-14-3-1-2-4-15(14)26-19/h1-10H,(H,21,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2392 kcal/mol

Physical Properties
Molecular Weight: 394.91 g/mol	logS: -8.93177	SlogP: 6.365	Reactive groups: 0

Topological Properties
Globularity: 0.0350777	Sterimol/B1: 2.9692	Sterimol/B2: 3.4144	Sterimol/B3: 5.93155
Sterimol/B4: 7.61099	Sterimol/L: 15.3332

Surface and Volume Properties
Accessible surface: 588.709	Positive charged surface: 271.373	Negative charged surface: 312.639	Volume: 333.75
Hydrophobic surface: 493.713	Hydrophilic surface: 94.996

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.