MMsINC Database Search


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MMsINC code: MMs02614959

Type: Tautomer
Formula: C₁₅H₁₈N₂S

SMILES:

S(C(CCNC)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/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.6051 kcal/mol

Physical Properties
Molecular Weight: 258.389 g/mol	logS: -3.19601	SlogP: 3.62	Reactive groups: 0

Topological Properties
Globularity: 0.132943	Sterimol/B1: 3.14137	Sterimol/B2: 4.07199	Sterimol/B3: 4.45686
Sterimol/B4: 6.88173	Sterimol/L: 14.0584

Surface and Volume Properties
Accessible surface: 507.195	Positive charged surface: 354.283	Negative charged surface: 152.912	Volume: 267.75
Hydrophobic surface: 455.958	Hydrophilic surface: 51.237

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

search links for this molecule:

Parent related molecule:

MMs02614958
PEAKDALE-ZINC01741008