MMsINC Database Search


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MMsINC code: MMs01140136

Type: Neutral
Formula: C₁₈H₂₅N₃O₃S

SMILES:

S1CC(N(C1)C(=O)c1ccccc1)C(=O)NCCCN1CCOCC1

InChI:

InChI=1/C18H25N3O3S/c22-17(19-7-4-8-20-9-11-24-12-10-20)16-13-25-14-21(16)18(23)15-5-2-1-3-6-15/h1-3,5-6,16H,4,7-14H2,(H,19,22)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.948 kcal/mol

Physical Properties
Molecular Weight: 363.482 g/mol	logS: -2.83495	SlogP: 1.0402	Reactive groups: 0

Topological Properties
Globularity: 0.0478644	Sterimol/B1: 2.93515	Sterimol/B2: 3.7432	Sterimol/B3: 4.05918
Sterimol/B4: 7.96777	Sterimol/L: 19.4111

Surface and Volume Properties
Accessible surface: 644.139	Positive charged surface: 464.118	Negative charged surface: 180.021	Volume: 346.625
Hydrophobic surface: 519.838	Hydrophilic surface: 124.301

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs01140137
COMGENEX-ZINC04457462