MMsINC Database Search


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MMsINC code: MMs01082020

Type: Neutral
Formula: C₁₉H₂₃NOS

SMILES:

S(C(C(=O)NCCCCC)c1ccccc1)c1ccccc1

InChI:

InChI=1/C19H23NOS/c1-2-3-10-15-20-19(21)18(16-11-6-4-7-12-16)22-17-13-8-5-9-14-17/h4-9,11-14,18H,2-3,10,15H2,1H3,(H,20,21)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.4714 kcal/mol

Physical Properties
Molecular Weight: 313.465 g/mol	logS: -5.90617	SlogP: 4.9219	Reactive groups: 0

Topological Properties
Globularity: 0.0748826	Sterimol/B1: 3.63536	Sterimol/B2: 3.90925	Sterimol/B3: 4.17537
Sterimol/B4: 6.29651	Sterimol/L: 18.3529

Surface and Volume Properties
Accessible surface: 604.334	Positive charged surface: 380.307	Negative charged surface: 224.027	Volume: 325
Hydrophobic surface: 520.226	Hydrophilic surface: 84.108

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.