MMsINC Database Search


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MMsINC code: MMs01849735

Type: Neutral
Formula: C₁₄H₁₁Cl₂N₃S₂

SMILES:

Clc1cc(ccc1Cl)CSc1nnc(n1C)-c1sccc1

InChI:

InChI=1/C14H11Cl2N3S2/c1-19-13(12-3-2-6-20-12)17-18-14(19)21-8-9-4-5-10(15)11(16)7-9/h2-7H,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.4589 kcal/mol

Physical Properties
Molecular Weight: 356.301 g/mol	logS: -7.04522	SlogP: 5.7683	Reactive groups: 0

Topological Properties
Globularity: 0.04675	Sterimol/B1: 2.03469	Sterimol/B2: 4.03186	Sterimol/B3: 4.38785
Sterimol/B4: 5.70485	Sterimol/L: 18.9128

Surface and Volume Properties
Accessible surface: 560.827	Positive charged surface: 238.746	Negative charged surface: 322.081	Volume: 296.875
Hydrophobic surface: 487.448	Hydrophilic surface: 73.379

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.