MMsINC Database Search


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MMsINC code: MMs03584796

Type: Neutral
Formula: C₁₈H₂₁N₃O₄S

SMILES:

S(=O)(=O)(N1CCCC1C(=O)NCc1ccncc1)c1ccc(OC)cc1

InChI:

InChI=1/C18H21N3O4S/c1-25-15-4-6-16(7-5-15)26(23,24)21-12-2-3-17(21)18(22)20-13-14-8-10-19-11-9-14/h4-11,17H,2-3,12-13H2,1H3,(H,20,22)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5822 kcal/mol

Physical Properties
Molecular Weight: 375.449 g/mol	logS: -2.58353	SlogP: 1.8261	Reactive groups: 0

Topological Properties
Globularity: 0.0961471	Sterimol/B1: 2.10632	Sterimol/B2: 2.90016	Sterimol/B3: 5.19733
Sterimol/B4: 10.2095	Sterimol/L: 15.8328

Surface and Volume Properties
Accessible surface: 619.904	Positive charged surface: 432.657	Negative charged surface: 187.247	Volume: 341.625
Hydrophobic surface: 515.991	Hydrophilic surface: 103.913

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.