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MMsINC code: MMs01934748

Type: Neutral
Formula: C₁₄H₂₁N₃O₅S

SMILES:

S(CCC(N\C=C/1\C(=O)N(CCCC)C(=O)NC\1=O)C(O)=O)C

InChI:

InChI=1/C14H21N3O5S/c1-3-4-6-17-12(19)9(11(18)16-14(17)22)8-15-10(13(20)21)5-7-23-2/h8,10,15H,3-7H2,1-2H3,(H,20,21)(H,16,18,22)/b9-8-/t10-/m1/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.0106 kcal/mol

Physical Properties
Molecular Weight: 343.404 g/mol	logS: -2.70459	SlogP: 0.5447	Reactive groups: 0

Topological Properties
Globularity: 0.18295	Sterimol/B1: 2.64045	Sterimol/B2: 4.64941	Sterimol/B3: 5.76431
Sterimol/B4: 7.45893	Sterimol/L: 13.8098

Surface and Volume Properties
Accessible surface: 602.623	Positive charged surface: 382.553	Negative charged surface: 220.07	Volume: 307.25
Hydrophobic surface: 320.982	Hydrophilic surface: 281.641

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

MMs01934749
IBS-ZINC05248925