MMsINC Database Search


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MMsINC code: MMs03057415

Type: Ionized
Formula: C₁₅H₁₇Cl₂N₂S+

SMILES:

Clc1ccccc1C([NH+]1CCNCC1)c1sc(Cl)cc1

InChI:

InChI=1/C15H16Cl2N2S/c16-12-4-2-1-3-11(12)15(13-5-6-14(17)20-13)19-9-7-18-8-10-19/h1-6,15,18H,7-10H2/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.8936 kcal/mol

Physical Properties
Molecular Weight: 328.287 g/mol	logS: -4.50213	SlogP: 2.7279	Reactive groups: 0

Topological Properties
Globularity: 0.241157	Sterimol/B1: 2.77325	Sterimol/B2: 2.99969	Sterimol/B3: 6.27027
Sterimol/B4: 8.94305	Sterimol/L: 11.9436

Surface and Volume Properties
Accessible surface: 524.287	Positive charged surface: 282.405	Negative charged surface: 241.882	Volume: 296
Hydrophobic surface: 482.711	Hydrophilic surface: 41.576

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs03057414
PUBCHEM-ZINC03724251