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MMsINC code: MMs03081437

Type: Neutral
Formula: C₁₀H₁₆N₄O₇S

SMILES:

S(N=O)CC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

InChI:

InChI=1/C10H16N4O7S/c11-5(10(19)20)1-2-7(15)13-6(4-22-14-21)9(18)12-3-8(16)17/h5-6H,1-4,11H2,(H,12,18)(H,13,15)(H,16,17)(H,19,20)/t5-,6+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0158 kcal/mol

Physical Properties
Molecular Weight: 336.325 g/mol	logS: -1.23363	SlogP: -1.7213	Reactive groups: 0

Topological Properties
Globularity: 0.0514731	Sterimol/B1: 3.03013	Sterimol/B2: 3.23873	Sterimol/B3: 3.89945
Sterimol/B4: 5.1188	Sterimol/L: 17.9076

Surface and Volume Properties
Accessible surface: 545.375	Positive charged surface: 318.506	Negative charged surface: 226.869	Volume: 270.125
Hydrophobic surface: 223.325	Hydrophilic surface: 322.05

Pharmacophoric Properties
Hydrogen bond donors: 7	Hydrogen bond acceptors: 9	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules

MMs03081438
PUBCHEM-ZINC03872733