MMsINC Database Search


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MMsINC code: MMs01453918

Type: Ionized
Formula: C₁₆H₁₆N₄O₃S

SMILES:

S(=O)([O-])(=[NH])c1ccc(cc1)CCNC(=O)c1[nH+]c2n(c1)C=CC=C2

InChI:

InChI=1/C16H16N4O3S/c17-24(22,23)13-6-4-12(5-7-13)8-9-18-16(21)14-11-20-10-2-1-3-15(20)19-14/h1-7,10-11H,8-9H2,(H3,17,18,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.5728 kcal/mol

Physical Properties
Molecular Weight: 344.395 g/mol	logS: -2.97075	SlogP: 0.74377	Reactive groups: 0

Topological Properties
Globularity: 0.0302149	Sterimol/B1: 2.79007	Sterimol/B2: 3.60185	Sterimol/B3: 3.74437
Sterimol/B4: 5.5597	Sterimol/L: 20.3525

Surface and Volume Properties
Accessible surface: 592.322	Positive charged surface: 343.647	Negative charged surface: 248.675	Volume: 307.125
Hydrophobic surface: 365.314	Hydrophilic surface: 227.008

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 3	Basic groups: 2
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:

MMs01453915
ENAMINE-ZINC03455902