MMsINC Database Search


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MMsINC code: MMs01389935

Type: Ionized
Formula: C₁₈H₂₀N₃O₄S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(cc1)CNC(=O)CNC(=O)c1cc(cc(c1)C)C

InChI:

InChI=1/C18H21N3O4S/c1-12-7-13(2)9-15(8-12)18(23)21-11-17(22)20-10-14-3-5-16(6-4-14)26(19,24)25/h3-9H,10-11H2,1-2H3,(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)=54.0121 kcal/mol

Physical Properties
Molecular Weight: 374.441 g/mol	logS: -4.67032	SlogP: 1.58764	Reactive groups: 0

Topological Properties
Globularity: 0.0261163	Sterimol/B1: 2.08198	Sterimol/B2: 3.66783	Sterimol/B3: 3.99612
Sterimol/B4: 7.21592	Sterimol/L: 21.5046

Surface and Volume Properties
Accessible surface: 665.324	Positive charged surface: 361.636	Negative charged surface: 303.688	Volume: 343.75
Hydrophobic surface: 456.917	Hydrophilic surface: 208.407

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

search links for this molecule:

Parent related molecule:

MMs01389934
ENAMINE-ZINC03351518