MMsINC Database Search


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MMsINC code: MMs02614958

Type: Neutral
Formula: C₁₅H₁₉N₂S+

SMILES:

S(C(CC[NH2+]C)c1ccccc1)c1ncccc1

InChI:

InChI=1/C15H18N2S/c1-16-12-10-14(13-7-3-2-4-8-13)18-15-9-5-6-11-17-15/h2-9,11,14,16H,10,12H2,1H3/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.2624 kcal/mol

Physical Properties
Molecular Weight: 259.397 g/mol	logS: -3.17162	SlogP: 2.5938	Reactive groups: 0

Topological Properties
Globularity: 0.121239	Sterimol/B1: 2.56948	Sterimol/B2: 3.38527	Sterimol/B3: 3.8569
Sterimol/B4: 10.0237	Sterimol/L: 12.8981

Surface and Volume Properties
Accessible surface: 522.589	Positive charged surface: 361.199	Negative charged surface: 161.39	Volume: 274.125
Hydrophobic surface: 434.003	Hydrophilic surface: 88.586

Pharmacophoric Properties
Hydrogen bond donors: 0	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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Ions/Tautomers related molecules

MMs02614959
PEAKDALE-ZINC01741008