MMsINC Database Search


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MMsINC code: MMs03059046

Type: Neutral
Formula: C₁₆H₁₉ClN₂S₂

SMILES:

Clc1sc(cc1)C(N1CCNCC1)c1ccc(SC)cc1

InChI:

InChI=1/C16H19ClN2S2/c1-20-13-4-2-12(3-5-13)16(14-6-7-15(17)21-14)19-10-8-18-9-11-19/h2-7,16,18H,8-11H2,1H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.7313 kcal/mol

Physical Properties
Molecular Weight: 338.927 g/mol	logS: -4.81363	SlogP: 4.2135	Reactive groups: 0

Topological Properties
Globularity: 0.197541	Sterimol/B1: 3.64242	Sterimol/B2: 4.90352	Sterimol/B3: 5.4091
Sterimol/B4: 7.45399	Sterimol/L: 14.1419

Surface and Volume Properties
Accessible surface: 559.703	Positive charged surface: 319.068	Negative charged surface: 240.635	Volume: 313.5
Hydrophobic surface: 485.156	Hydrophilic surface: 74.547

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

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

MMs03059047
PUBCHEM-ZINC03727137