MMsINC Database Search


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MMsINC code: MMs01762161

Type: Neutral
Formula: C₁₈H₁₇NO₃S₂

SMILES:

S1\C(=C\c2c3cc(OCC)ccc3ccc2OCC)\C(=O)NC1=S

InChI:

InChI=1/C18H17NO3S2/c1-3-21-12-7-5-11-6-8-15(22-4-2)14(13(11)9-12)10-16-17(20)19-18(23)24-16/h5-10H,3-4H2,1-2H3,(H,19,20,23)/b16-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8896 kcal/mol

Physical Properties
Molecular Weight: 359.47 g/mol	logS: -6.977	SlogP: 4.126	Reactive groups: 0

Topological Properties
Globularity: 0.0410896	Sterimol/B1: 3.07628	Sterimol/B2: 3.42417	Sterimol/B3: 6.02359
Sterimol/B4: 6.55649	Sterimol/L: 16.5481

Surface and Volume Properties
Accessible surface: 596.944	Positive charged surface: 316.102	Negative charged surface: 269.771	Volume: 325.5
Hydrophobic surface: 369.849	Hydrophilic surface: 227.095

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.