MMsINC Database Search


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MMsINC code: MMs00107567

Type: Neutral
Formula: C₁₃H₁₈N₂S

SMILES:

S=C(Nc1ccccc1)N1CCCCC1C

InChI:

InChI=1/C13H18N2S/c1-11-7-5-6-10-15(11)13(16)14-12-8-3-2-4-9-12/h2-4,8-9,11H,5-7,10H2,1H3,(H,14,16)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=196.681 kcal/mol

Physical Properties
Molecular Weight: 234.367 g/mol	logS: -3.85714	SlogP: 3.2578	Reactive groups: 0

Topological Properties
Globularity: 0.160485	Sterimol/B1: 2.56134	Sterimol/B2: 3.63157	Sterimol/B3: 4.13471
Sterimol/B4: 6.80831	Sterimol/L: 12.5505

Surface and Volume Properties
Accessible surface: 446.4	Positive charged surface: 283.553	Negative charged surface: 162.847	Volume: 237.75
Hydrophobic surface: 366.931	Hydrophilic surface: 79.469

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: no related molecules available.