MMsINC Database Search


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MMsINC code: MMs01590906

Type: Neutral
Formula: C₂₁H₁₉NO₄S₂

SMILES:

S1\C(=C/c2ccc(OCc3ccc(cc3)C(OC)=O)cc2)\C(=O)N(CC)C1=S

InChI:

InChI=1/C21H19NO4S2/c1-3-22-19(23)18(28-21(22)27)12-14-6-10-17(11-7-14)26-13-15-4-8-16(9-5-15)20(24)25-2/h4-12H,3,13H2,1-2H3/b18-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.4128 kcal/mol

Physical Properties
Molecular Weight: 413.518 g/mol	logS: -6.76517	SlogP: 4.5397	Reactive groups: 0

Topological Properties
Globularity: 0.0322869	Sterimol/B1: 2.5573	Sterimol/B2: 2.99375	Sterimol/B3: 3.88141
Sterimol/B4: 8.19814	Sterimol/L: 22.3231

Surface and Volume Properties
Accessible surface: 691.036	Positive charged surface: 387.048	Negative charged surface: 303.988	Volume: 377.625
Hydrophobic surface: 490.595	Hydrophilic surface: 200.441

Pharmacophoric Properties
Hydrogen bond donors: 0	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.