MMsINC Database Search


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MMsINC code: MMs03157900

Type: Neutral
Formula: C₁₈H₂₁NOS

SMILES:

S(CCNC(=O)CCc1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C18H21NOS/c1-15-7-10-17(11-8-15)21-14-13-19-18(20)12-9-16-5-3-2-4-6-16/h2-8,10-11H,9,12-14H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.6585 kcal/mol

Physical Properties
Molecular Weight: 299.438 g/mol	logS: -4.76406	SlogP: 3.83609	Reactive groups: 0

Topological Properties
Globularity: 0.0256205	Sterimol/B1: 2.4081	Sterimol/B2: 3.61616	Sterimol/B3: 3.61918
Sterimol/B4: 5.95762	Sterimol/L: 20.3129

Surface and Volume Properties
Accessible surface: 605.474	Positive charged surface: 359.51	Negative charged surface: 245.964	Volume: 312.25
Hydrophobic surface: 523.028	Hydrophilic surface: 82.446

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.