MMsINC Database Search


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MMsINC code: MMs02281976

Type: Neutral
Formula: C₁₈H₂₁NO₂S

SMILES:

S(C(C(OCCN(C)C)=O)c1ccccc1)c1ccccc1

InChI:

InChI=1/C18H21NO2S/c1-19(2)13-14-21-18(20)17(15-9-5-3-6-10-15)22-16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.2521 kcal/mol

Physical Properties
Molecular Weight: 315.437 g/mol	logS: -4.48024	SlogP: 3.7203	Reactive groups: 0

Topological Properties
Globularity: 0.130321	Sterimol/B1: 2.35275	Sterimol/B2: 3.62071	Sterimol/B3: 4.92916
Sterimol/B4: 8.1377	Sterimol/L: 14.7483

Surface and Volume Properties
Accessible surface: 592.894	Positive charged surface: 393.52	Negative charged surface: 199.374	Volume: 318.25
Hydrophobic surface: 547.344	Hydrophilic surface: 45.55

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

MMs02281977
NCID-ZINC01639802