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MMsINC code: MMs00453270

Type: Neutral
Formula: C₁₄H₂₁N₃O₅S₂

SMILES:

S(=O)(=O)(N)c1ccc(cc1)CNC(=O)NC(CCSC)C(OC)=O

InChI:

InChI=1/C14H21N3O5S2/c1-22-13(18)12(7-8-23-2)17-14(19)16-9-10-3-5-11(6-4-10)24(15,20)21/h3-6,12H,7-9H2,1-2H3,(H2,15,20,21)(H2,16,17,19)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-1.97286 kcal/mol

Physical Properties
Molecular Weight: 375.47 g/mol	logS: -3.20066	SlogP: 0.6943	Reactive groups: 1

Topological Properties
Globularity: 0.0435739	Sterimol/B1: 2.16595	Sterimol/B2: 3.7278	Sterimol/B3: 4.05562
Sterimol/B4: 10.687	Sterimol/L: 17.8673

Surface and Volume Properties
Accessible surface: 665.241	Positive charged surface: 410.92	Negative charged surface: 254.321	Volume: 328
Hydrophobic surface: 397.627	Hydrophilic surface: 267.614

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs00453271
AURORAFEINCHEMIE-ZINC02415884