MMsINC Database Search


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MMsINC code: MMs01093804

Type: Neutral
Formula: C₂₁H₂₁N₃O₄S

SMILES:

S(=O)(=O)(N\N=C\c1cc(n(c1C)-c1ccc(cc1)C(O)=O)C)c1ccc(cc1)C

InChI:

InChI=1/C21H21N3O4S/c1-14-4-10-20(11-5-14)29(27,28)23-22-13-18-12-15(2)24(16(18)3)19-8-6-17(7-9-19)21(25)26/h4-13,23H,1-3H3,(H,25,26)/b22-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.45 kcal/mol

Physical Properties
Molecular Weight: 411.482 g/mol	logS: -4.74383	SlogP: 3.41316	Reactive groups: 0

Topological Properties
Globularity: 0.111374	Sterimol/B1: 2.17592	Sterimol/B2: 2.49674	Sterimol/B3: 6.30758
Sterimol/B4: 9.23388	Sterimol/L: 15.8785

Surface and Volume Properties
Accessible surface: 673.916	Positive charged surface: 375.251	Negative charged surface: 298.665	Volume: 378
Hydrophobic surface: 460.62	Hydrophilic surface: 213.296

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	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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Ions/Tautomers related molecules

MMs01093805
CHEMSTAR-ZINC04065327