MMsINC Database Search


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MMsINC code: MMs03058814

Type: Neutral
Formula: C₁₆H₁₉ClN₂S

SMILES:

Clc1sc(cc1)C(N1CCNCC1)c1ccccc1C

InChI:

InChI=1/C16H19ClN2S/c1-12-4-2-3-5-13(12)16(14-6-7-15(17)20-14)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)=89.5608 kcal/mol

Physical Properties
Molecular Weight: 306.861 g/mol	logS: -4.26615	SlogP: 3.80002	Reactive groups: 0

Topological Properties
Globularity: 0.255771	Sterimol/B1: 2.14093	Sterimol/B2: 4.7532	Sterimol/B3: 6.48985
Sterimol/B4: 7.06063	Sterimol/L: 11.8872

Surface and Volume Properties
Accessible surface: 515.398	Positive charged surface: 307.533	Negative charged surface: 207.866	Volume: 293
Hydrophobic surface: 483.43	Hydrophilic surface: 31.968

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

MMs03058815
PUBCHEM-ZINC03726826