MMsINC Database Search


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MMsINC code: MMs00583962

Type: Neutral
Formula: C₁₉H₂₁NOS

SMILES:

S(C(C(=O)NC1CCCC1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C19H21NOS/c21-19(20-16-11-7-8-12-16)18(15-9-3-1-4-10-15)22-17-13-5-2-6-14-17/h1-6,9-10,13-14,16,18H,7-8,11-12H2,(H,20,21)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4792 kcal/mol

Physical Properties
Molecular Weight: 311.449 g/mol	logS: -5.30267	SlogP: 4.6743	Reactive groups: 0

Topological Properties
Globularity: 0.147158	Sterimol/B1: 3.59858	Sterimol/B2: 3.65127	Sterimol/B3: 5.02487
Sterimol/B4: 7.64445	Sterimol/L: 14.3688

Surface and Volume Properties
Accessible surface: 565.447	Positive charged surface: 330.606	Negative charged surface: 234.841	Volume: 316.875
Hydrophobic surface: 517.715	Hydrophilic surface: 47.732

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.