MMsINC Database Search


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MMsINC code: MMs02523753

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.484 kcal/mol

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

Topological Properties
Globularity: 0.0394212	Sterimol/B1: 2.14995	Sterimol/B2: 2.86703	Sterimol/B3: 3.6788
Sterimol/B4: 8.99033	Sterimol/L: 18.3985

Surface and Volume Properties
Accessible surface: 622.968	Positive charged surface: 383.178	Negative charged surface: 239.791	Volume: 320.375
Hydrophobic surface: 441.927	Hydrophilic surface: 181.041

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

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Parent related molecule:

MMs02523752
NIH-ZINC02191072