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MMsINC code: MMs01803209

Type: Neutral
Formula: C₁₄H₁₉N₃O₄S

SMILES:

S(=O)(=O)(N)c1ccc(cc1)CN1C(=O)C(NC1=O)C(CC)C

InChI:

InChI=1/C14H19N3O4S/c1-3-9(2)12-13(18)17(14(19)16-12)8-10-4-6-11(7-5-10)22(15,20)21/h4-7,9,12H,3,8H2,1-2H3,(H,16,19)(H2,15,20,21)/t9-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-1.90624 kcal/mol

Physical Properties
Molecular Weight: 325.389 g/mol	logS: -3.27497	SlogP: 1.0669	Reactive groups: 0

Topological Properties
Globularity: 0.0717754	Sterimol/B1: 3.33047	Sterimol/B2: 3.676	Sterimol/B3: 4.10876
Sterimol/B4: 4.98679	Sterimol/L: 17.5308

Surface and Volume Properties
Accessible surface: 538.769	Positive charged surface: 309.556	Negative charged surface: 229.213	Volume: 286.625
Hydrophobic surface: 278.107	Hydrophilic surface: 260.662

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs01803210
IBS-ZINC02208193