MMsINC Database Search


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MMsINC code: MMs01381786

Type: Ionized
Formula: C₁₈H₂₀N₃O₃S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(cc1)CCNCC(=O)N1CCc2c1cccc2

InChI:

InChI=1/C18H20N3O3S/c19-25(23,24)16-7-5-14(6-8-16)9-11-20-13-18(22)21-12-10-15-3-1-2-4-17(15)21/h1-8,20H,9-13H2,(H-,19,23,24)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0654 kcal/mol

Physical Properties
Molecular Weight: 358.442 g/mol	logS: -3.51216	SlogP: 1.37954	Reactive groups: 0

Topological Properties
Globularity: 0.031502	Sterimol/B1: 2.45261	Sterimol/B2: 3.46496	Sterimol/B3: 3.87619
Sterimol/B4: 7.17989	Sterimol/L: 19.8392

Surface and Volume Properties
Accessible surface: 630.226	Positive charged surface: 351.921	Negative charged surface: 278.305	Volume: 333.25
Hydrophobic surface: 473.4	Hydrophilic surface: 156.826

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 3	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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Parent related molecule:

MMs01381784
ENAMINE-ZINC03338954