MMsINC Database Search


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MMsINC code: MMs02611177

Type: Neutral
Formula: C₁₉H₂₅N₃O₄S

SMILES:

S(=O)(=O)(C)c1ccc(cc1)CN1C(NC2CCCCC2)=CC(=O)N(C)C1=O

InChI:

InChI=1/C19H25N3O4S/c1-21-18(23)12-17(20-15-6-4-3-5-7-15)22(19(21)24)13-14-8-10-16(11-9-14)27(2,25)26/h8-12,15,20H,3-7,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.7826 kcal/mol

Physical Properties
Molecular Weight: 391.492 g/mol	logS: -3.7025	SlogP: 2.5142	Reactive groups: 0

Topological Properties
Globularity: 0.118417	Sterimol/B1: 2.11005	Sterimol/B2: 3.28606	Sterimol/B3: 4.73005
Sterimol/B4: 10.2443	Sterimol/L: 15.2236

Surface and Volume Properties
Accessible surface: 625.883	Positive charged surface: 400.988	Negative charged surface: 224.895	Volume: 361.625
Hydrophobic surface: 478.76	Hydrophilic surface: 147.123

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.