MMsINC Database Search


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MMsINC code: MMs01070780

Type: Neutral
Formula: C₂₀H₂₂N₂O₃S₂

SMILES:

S(C)c1ccc(cc1)CCNS(=O)(=O)c1cc(ccc1C)-c1onc(c1)C

InChI:

InChI=1/C20H22N2O3S2/c1-14-4-7-17(19-12-15(2)22-25-19)13-20(14)27(23,24)21-11-10-16-5-8-18(26-3)9-6-16/h4-9,12-13,21H,10-11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.224 kcal/mol

Physical Properties
Molecular Weight: 402.539 g/mol	logS: -5.58902	SlogP: 4.20131	Reactive groups: 0

Topological Properties
Globularity: 0.126441	Sterimol/B1: 2.50053	Sterimol/B2: 2.84175	Sterimol/B3: 5.95979
Sterimol/B4: 9.99371	Sterimol/L: 16.7369

Surface and Volume Properties
Accessible surface: 675.809	Positive charged surface: 347.39	Negative charged surface: 328.419	Volume: 370
Hydrophobic surface: 534.258	Hydrophilic surface: 141.551

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.