MMsINC Database Search


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MMsINC code: MMs01129495

Type: Tautomer
Formula: C₁₇H₂₂N₂O₃S

SMILES:

S(Cc1ccc(cc1)C(OC)=O)c1ncc(n1CCCC)CO

InChI:

InChI=1/C17H22N2O3S/c1-3-4-9-19-15(11-20)10-18-17(19)23-12-13-5-7-14(8-6-13)16(21)22-2/h5-8,10,20H,3-4,9,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.2039 kcal/mol

Physical Properties
Molecular Weight: 334.44 g/mol	logS: -4.62402	SlogP: 4.0536	Reactive groups: 0

Topological Properties
Globularity: 0.0468283	Sterimol/B1: 2.44444	Sterimol/B2: 3.33457	Sterimol/B3: 3.71605
Sterimol/B4: 9.12218	Sterimol/L: 18.6468

Surface and Volume Properties
Accessible surface: 634.357	Positive charged surface: 463.496	Negative charged surface: 170.86	Volume: 327.25
Hydrophobic surface: 468.361	Hydrophilic surface: 165.996

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

search links for this molecule:

Parent related molecule:

MMs01129494
COMGENEX-ZINC04156026