MMsINC Database Search


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MMsINC code: MMs02147831

Type: Neutral
Formula: C₁₈H₂₀N₂O₄S₃

SMILES:

s1c(ccc1S(=O)(=O)NCCc1cc(OC)c(OC)cc1)-c1nc(sc1)C

InChI:

InChI=1/C18H20N2O4S3/c1-12-20-14(11-25-12)17-6-7-18(26-17)27(21,22)19-9-8-13-4-5-15(23-2)16(10-13)24-3/h4-7,10-11,19H,8-9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6633 kcal/mol

Physical Properties
Molecular Weight: 424.566 g/mol	logS: -4.3439	SlogP: 3.71819	Reactive groups: 0

Topological Properties
Globularity: 0.111453	Sterimol/B1: 2.57077	Sterimol/B2: 4.25156	Sterimol/B3: 4.65837
Sterimol/B4: 9.52575	Sterimol/L: 18.1837

Surface and Volume Properties
Accessible surface: 688.167	Positive charged surface: 409.243	Negative charged surface: 278.925	Volume: 369.625
Hydrophobic surface: 572.394	Hydrophilic surface: 115.773

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.