MMsINC Database Search


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MMsINC code: MMs00138329

Type: Neutral
Formula: C₁₆H₁₈N₂S

SMILES:

S(Cc1ccccc1)c1nc(c2CCCCc2n1)C

InChI:

InChI=1/C16H18N2S/c1-12-14-9-5-6-10-15(14)18-16(17-12)19-11-13-7-3-2-4-8-13/h2-4,7-8H,5-6,9-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.7811 kcal/mol

Physical Properties
Molecular Weight: 270.4 g/mol	logS: -5.08098	SlogP: 4.22246	Reactive groups: 0

Topological Properties
Globularity: 0.0536438	Sterimol/B1: 1.99475	Sterimol/B2: 3.52257	Sterimol/B3: 3.72573
Sterimol/B4: 7.05983	Sterimol/L: 16.7243

Surface and Volume Properties
Accessible surface: 520.812	Positive charged surface: 332.697	Negative charged surface: 188.114	Volume: 273.5
Hydrophobic surface: 459.638	Hydrophilic surface: 61.174

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

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: no related molecules available.