MMsINC Database Search


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MMsINC code: MMs00107593

Type: Neutral
Formula: C₁₄H₂₀N₂S

SMILES:

S=C(Nc1ccccc1)N1CCCCC1CC

InChI:

InChI=1/C14H20N2S/c1-2-13-10-6-7-11-16(13)14(17)15-12-8-4-3-5-9-12/h3-5,8-9,13H,2,6-7,10-11H2,1H3,(H,15,17)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=192.006 kcal/mol

Physical Properties
Molecular Weight: 248.394 g/mol	logS: -4.05891	SlogP: 3.6479	Reactive groups: 0

Topological Properties
Globularity: 0.136767	Sterimol/B1: 2.92117	Sterimol/B2: 3.89492	Sterimol/B3: 3.95263
Sterimol/B4: 6.78666	Sterimol/L: 13.2022

Surface and Volume Properties
Accessible surface: 470.307	Positive charged surface: 303.711	Negative charged surface: 166.595	Volume: 253.25
Hydrophobic surface: 384.23	Hydrophilic surface: 86.077

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.