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MMsINC code: MMs01696479

Type: Ionized
Formula: C₁₈H₂₀N₃O₄S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(cc1)CCNCC(=O)Nc1ccc(cc1)C(=O)C

InChI:

InChI=1/C18H21N3O4S/c1-13(22)15-4-6-16(7-5-15)21-18(23)12-20-11-10-14-2-8-17(9-3-14)26(19,24)25/h2-9,20H,10-12H2,1H3,(H3,19,21,22,23,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3276 kcal/mol

Physical Properties
Molecular Weight: 374.441 g/mol	logS: -3.74655	SlogP: 1.63157	Reactive groups: 0

Topological Properties
Globularity: 0.0256113	Sterimol/B1: 1.969	Sterimol/B2: 3.4873	Sterimol/B3: 3.79875
Sterimol/B4: 7.46916	Sterimol/L: 21.3657

Surface and Volume Properties
Accessible surface: 656.678	Positive charged surface: 352.82	Negative charged surface: 303.858	Volume: 342
Hydrophobic surface: 454.523	Hydrophilic surface: 202.155

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

MMs01696478
ENAMINE-ZINC06786156