MMsINC Database Search


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MMsINC code: MMs01611525

Type: Neutral
Formula: C₁₈H₁₉NO₃S

SMILES:

S1CCC(NC(=O)c2cc(OC)cc(OC)c2)c2c1cccc2

InChI:

InChI=1/C18H19NO3S/c1-21-13-9-12(10-14(11-13)22-2)18(20)19-16-7-8-23-17-6-4-3-5-15(16)17/h3-6,9-11,16H,7-8H2,1-2H3,(H,19,20)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6137 kcal/mol

Physical Properties
Molecular Weight: 329.42 g/mol	logS: -4.77168	SlogP: 3.7662	Reactive groups: 0

Topological Properties
Globularity: 0.0986894	Sterimol/B1: 2.53628	Sterimol/B2: 3.32342	Sterimol/B3: 5.08928
Sterimol/B4: 6.1244	Sterimol/L: 15.4781

Surface and Volume Properties
Accessible surface: 574.726	Positive charged surface: 384.624	Negative charged surface: 190.102	Volume: 307.75
Hydrophobic surface: 484.046	Hydrophilic surface: 90.68

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.