MMsINC Database Search


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MMsINC code: MMs03898302

Type: Neutral
Formula: C₁₉H₂₈N₄O₃S

SMILES:

S(=O)(=O)(N1CCCCC1)c1cc2nc(n(c2cc1)CC)CN1CCOCC1

InChI:

InChI=1/C19H28N4O3S/c1-2-23-18-7-6-16(27(24,25)22-8-4-3-5-9-22)14-17(18)20-19(23)15-21-10-12-26-13-11-21/h6-7,14H,2-5,8-13,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.8773 kcal/mol

Physical Properties
Molecular Weight: 392.524 g/mol	logS: -2.68826	SlogP: 2.5958	Reactive groups: 0

Topological Properties
Globularity: 0.0572274	Sterimol/B1: 2.39915	Sterimol/B2: 3.89784	Sterimol/B3: 4.01232
Sterimol/B4: 7.12698	Sterimol/L: 18.8957

Surface and Volume Properties
Accessible surface: 642.967	Positive charged surface: 478.343	Negative charged surface: 164.624	Volume: 371.875
Hydrophobic surface: 530.297	Hydrophilic surface: 112.67

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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

MMs03898303
PUBCHEM-ZINC06908106