MMsINC Database Search


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MMsINC code: MMs03131608

Type: Neutral
Formula: C₁₇H₂₁N₃O₅S

SMILES:

S(=O)(=O)(NC(C(=O)NCC(O)=O)C)c1c2c(ccc1)c(N(C)C)ccc2

InChI:

InChI=1/C17H21N3O5S/c1-11(17(23)18-10-16(21)22)19-26(24,25)15-9-5-6-12-13(15)7-4-8-14(12)20(2)3/h4-9,11,19H,10H2,1-3H3,(H,18,23)(H,21,22)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.728 kcal/mol

Physical Properties
Molecular Weight: 379.437 g/mol	logS: -3.52377	SlogP: 0.7734	Reactive groups: 0

Topological Properties
Globularity: 0.164304	Sterimol/B1: 3.75827	Sterimol/B2: 4.86161	Sterimol/B3: 4.89066
Sterimol/B4: 8.14462	Sterimol/L: 14.5283

Surface and Volume Properties
Accessible surface: 609.761	Positive charged surface: 391.834	Negative charged surface: 211.914	Volume: 336.625
Hydrophobic surface: 385.496	Hydrophilic surface: 224.265

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03131609
PUBCHEM-ZINC04543693