MMsINC Database Search


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MMsINC code: MMs01465259

Type: Neutral
Formula: C₂₃H₂₁N₃O₅S₂

SMILES:

s1c2cc(OC)ccc2nc1NC(=O)c1cc(S(=O)(=O)N(C)c2ccc(OC)cc2)ccc1

InChI:

InChI=1/C23H21N3O5S2/c1-26(16-7-9-17(30-2)10-8-16)33(28,29)19-6-4-5-15(13-19)22(27)25-23-24-20-12-11-18(31-3)14-21(20)32-23/h4-14H,1-3H3,(H,24,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.889 kcal/mol

Physical Properties
Molecular Weight: 483.569 g/mol	logS: -6.4799	SlogP: 4.3909	Reactive groups: 0

Topological Properties
Globularity: 0.0355489	Sterimol/B1: 2.14368	Sterimol/B2: 4.00155	Sterimol/B3: 4.53736
Sterimol/B4: 7.8142	Sterimol/L: 23.9778

Surface and Volume Properties
Accessible surface: 754.066	Positive charged surface: 455.802	Negative charged surface: 298.264	Volume: 421.375
Hydrophobic surface: 607.312	Hydrophilic surface: 146.754

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.