MMsINC Database Search


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MMsINC code: MMs00536853

Type: Neutral
Formula: C₁₇H₂₁NO₃S₂

SMILES:

S1\C(=C/c2cc(OC)c(OCCCCCC)cc2)\C(=O)NC1=S

InChI:

InChI=1/C17H21NO3S2/c1-3-4-5-6-9-21-13-8-7-12(10-14(13)20-2)11-15-16(19)18-17(22)23-15/h7-8,10-11H,3-6,9H2,1-2H3,(H,18,19,22)/b15-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0018 kcal/mol

Physical Properties
Molecular Weight: 351.491 g/mol	logS: -6.51934	SlogP: 4.1431	Reactive groups: 0

Topological Properties
Globularity: 0.01486	Sterimol/B1: 2.57349	Sterimol/B2: 3.30081	Sterimol/B3: 6.5171
Sterimol/B4: 7.73784	Sterimol/L: 19.2364

Surface and Volume Properties
Accessible surface: 646.722	Positive charged surface: 408.345	Negative charged surface: 238.377	Volume: 331.5
Hydrophobic surface: 421.014	Hydrophilic surface: 225.708

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.