MMsINC Database Search


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MMsINC code: MMs02760001

Type: Neutral
Formula: C₁₆H₁₉NO₃S₂

SMILES:

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

InChI:

InChI=1/C16H19NO3S2/c1-10(2)6-7-20-12-5-4-11(8-13(12)19-3)9-14-15(18)17-16(21)22-14/h4-5,8-10H,6-7H2,1-3H3,(H,17,18,21)/b14-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6446 kcal/mol

Physical Properties
Molecular Weight: 337.464 g/mol	logS: -6.00412	SlogP: 3.6089	Reactive groups: 0

Topological Properties
Globularity: 0.0256692	Sterimol/B1: 2.42963	Sterimol/B2: 3.57896	Sterimol/B3: 5.16903
Sterimol/B4: 8.76897	Sterimol/L: 16.8077

Surface and Volume Properties
Accessible surface: 595.719	Positive charged surface: 353.177	Negative charged surface: 242.542	Volume: 311.375
Hydrophobic surface: 353.68	Hydrophilic surface: 242.039

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.