MMsINC Database Search


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MMsINC code: MMs00214377

Type: Neutral
Formula: C₂₁H₂₅N₃O₄S

SMILES:

S(=O)(=O)(N(CC(O)Cn1ccnc1C)c1ccccc1OC)c1ccc(cc1)C

InChI:

InChI=1/C21H25N3O4S/c1-16-8-10-19(11-9-16)29(26,27)24(20-6-4-5-7-21(20)28-3)15-18(25)14-23-13-12-22-17(23)2/h4-13,18,25H,14-15H2,1-3H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8233 kcal/mol

Physical Properties
Molecular Weight: 415.514 g/mol	logS: -3.72892	SlogP: 3.03134	Reactive groups: 0

Topological Properties
Globularity: 0.0935384	Sterimol/B1: 2.94403	Sterimol/B2: 3.26864	Sterimol/B3: 5.31243
Sterimol/B4: 8.85868	Sterimol/L: 17.0713

Surface and Volume Properties
Accessible surface: 649.439	Positive charged surface: 422.942	Negative charged surface: 226.497	Volume: 390.875
Hydrophobic surface: 553.32	Hydrophilic surface: 96.119

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.