MMsINC Database Search


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MMsINC code: MMs02971384

Type: Neutral
Formula: C₂₀H₁₉NO₃S₂

SMILES:

S1\C(=C\c2ccc(OCCOc3cc(cc(c3)C)C)cc2)\C(=O)NC1=S

InChI:

InChI=1/C20H19NO3S2/c1-13-9-14(2)11-17(10-13)24-8-7-23-16-5-3-15(4-6-16)12-18-19(22)21-20(25)26-18/h3-6,9-12H,7-8H2,1-2H3,(H,21,22,25)/b18-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5192 kcal/mol

Physical Properties
Molecular Weight: 385.508 g/mol	logS: -7.18688	SlogP: 4.25004	Reactive groups: 0

Topological Properties
Globularity: 0.0540678	Sterimol/B1: 2.10647	Sterimol/B2: 2.95909	Sterimol/B3: 5.36345
Sterimol/B4: 6.81161	Sterimol/L: 21.5181

Surface and Volume Properties
Accessible surface: 675.341	Positive charged surface: 363.239	Negative charged surface: 312.102	Volume: 356.625
Hydrophobic surface: 479.507	Hydrophilic surface: 195.834

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.