MMsINC Database Search


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MMsINC code: MMs01222107

Type: Neutral
Formula: C₁₈H₂₀N₂O₃S

SMILES:

s1c2c(CCCC2)c(C(=O)N)c1NC(=O)Cc1ccccc1OC

InChI:

InChI=1/C18H20N2O3S/c1-23-13-8-4-2-6-11(13)10-15(21)20-18-16(17(19)22)12-7-3-5-9-14(12)24-18/h2,4,6,8H,3,5,7,9-10H2,1H3,(H2,19,22)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1836 kcal/mol

Physical Properties
Molecular Weight: 344.435 g/mol	logS: -4.77266	SlogP: 2.91551	Reactive groups: 0

Topological Properties
Globularity: 0.108434	Sterimol/B1: 2.46775	Sterimol/B2: 3.36486	Sterimol/B3: 6.76437
Sterimol/B4: 7.23485	Sterimol/L: 16.3467

Surface and Volume Properties
Accessible surface: 604.015	Positive charged surface: 420.95	Negative charged surface: 183.065	Volume: 318.125
Hydrophobic surface: 477.152	Hydrophilic surface: 126.863

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.