MMsINC Database Search


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MMsINC code: MMs00905667

Type: Neutral
Formula: C₁₈H₂₇NOS

SMILES:

S(Cc1ccccc1C)CCC(=O)NC1CCCCCC1

InChI:

InChI=1/C18H27NOS/c1-15-8-6-7-9-16(15)14-21-13-12-18(20)19-17-10-4-2-3-5-11-17/h6-9,17H,2-5,10-14H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8359 kcal/mol

Physical Properties
Molecular Weight: 305.486 g/mol	logS: -4.86509	SlogP: 4.72372	Reactive groups: 0

Topological Properties
Globularity: 0.0352339	Sterimol/B1: 2.28511	Sterimol/B2: 2.87196	Sterimol/B3: 3.82492
Sterimol/B4: 6.12333	Sterimol/L: 19.6907

Surface and Volume Properties
Accessible surface: 604.066	Positive charged surface: 417.872	Negative charged surface: 186.193	Volume: 321
Hydrophobic surface: 537.385	Hydrophilic surface: 66.681

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.