MMsINC Database Search


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MMsINC code: MMs02523751

Type: Ionized
Formula: C₁₆H₂₅N₂O₃S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(cc1)CCNC(=O)C(CCCC)CC

InChI:

InChI=1/C16H26N2O3S/c1-3-5-6-14(4-2)16(19)18-12-11-13-7-9-15(10-8-13)22(17,20)21/h7-10,14H,3-6,11-12H2,1-2H3,(H3,17,18,19,20,21)/p-1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.2787 kcal/mol

Physical Properties
Molecular Weight: 325.453 g/mol	logS: -4.31526	SlogP: 2.53327	Reactive groups: 0

Topological Properties
Globularity: 0.0348728	Sterimol/B1: 2.80221	Sterimol/B2: 3.40958	Sterimol/B3: 3.70824
Sterimol/B4: 6.04516	Sterimol/L: 20.8003

Surface and Volume Properties
Accessible surface: 623.313	Positive charged surface: 377.325	Negative charged surface: 245.988	Volume: 323.5
Hydrophobic surface: 438.641	Hydrophilic surface: 184.672

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 3	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

search links for this molecule:

Parent related molecule:

MMs02523750
NIH-ZINC02191071