MMsINC Database Search


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MMsINC code: MMs01538776

Type: Neutral
Formula: C₁₈H₂₇N₃O₄S

SMILES:

S(=O)(=O)(N1CCCCC1)c1cc(ccc1)C(=O)NCCN1CCOCC1

InChI:

InChI=1/C18H27N3O4S/c22-18(19-7-10-20-11-13-25-14-12-20)16-5-4-6-17(15-16)26(23,24)21-8-2-1-3-9-21/h4-6,15H,1-3,7-14H2,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8238 kcal/mol

Physical Properties
Molecular Weight: 381.497 g/mol	logS: -2.38809	SlogP: 0.9232	Reactive groups: 0

Topological Properties
Globularity: 0.0402388	Sterimol/B1: 2.49118	Sterimol/B2: 3.67817	Sterimol/B3: 4.27418
Sterimol/B4: 7.78632	Sterimol/L: 19.7255

Surface and Volume Properties
Accessible surface: 647.187	Positive charged surface: 472.494	Negative charged surface: 174.693	Volume: 356.75
Hydrophobic surface: 537.73	Hydrophilic surface: 109.457

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01538777
ENAMINE-ZINC04337373