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MMsINC code: MMs01449123

Type: Ionized
Formula: C₁₈H₂₀N₃O₄S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(cc1)CCNC(=O)CNC(=O)Cc1ccccc1

InChI:

InChI=1/C18H21N3O4S/c19-26(24,25)16-8-6-14(7-9-16)10-11-20-18(23)13-21-17(22)12-15-4-2-1-3-5-15/h1-9H,10-13H2,(H4,19,20,21,22,23,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5049 kcal/mol

Physical Properties
Molecular Weight: 374.441 g/mol	logS: -3.84542	SlogP: 0.67574	Reactive groups: 0

Topological Properties
Globularity: 0.0223243	Sterimol/B1: 3.02998	Sterimol/B2: 3.62816	Sterimol/B3: 3.72414
Sterimol/B4: 3.8973	Sterimol/L: 23.6608

Surface and Volume Properties
Accessible surface: 671.513	Positive charged surface: 369.431	Negative charged surface: 302.082	Volume: 344.625
Hydrophobic surface: 463.491	Hydrophilic surface: 208.022

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

MMs01449122
ENAMINE-ZINC03448817