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NCID-ZINC04411023

MMsINC code: MMs02385748

Type: Ionized
Formula: C₁₇H₃₃N₂O₇S+

SMILES:

S(CCO)C1OC(C(NC(=O)C2[NH+](CCC2)C)COC)(C)C(O)C(O)C1O

InChI:

InChI=1/C17H32N2O7S/c1-17(14(23)12(21)13(22)16(26-17)27-8-7-20)11(9-25-3)18-15(24)10-5-4-6-19(10)2/h10-14,16,20-23H,4-9H2,1-3H3,(H,18,24)/p+1/t10-,11+,12+,13-,14+,16-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.1345 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 409.524 g/mol	logS: -1.01277	SlogP: -3.2821	Reactive groups: 0

Topological Properties
Globularity: 0.130031	Sterimol/B1: 2.15028	Sterimol/B2: 5.64196	Sterimol/B3: 5.92649
Sterimol/B4: 6.71515	Sterimol/L: 13.5992

Surface and Volume Properties
Accessible surface: 614.777	Positive charged surface: 495.212	Negative charged surface: 119.566	Volume: 381.375
Hydrophobic surface: 404.987	Hydrophilic surface: 209.79

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 1
Chiral centers: 7

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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Parent related molecule:

MMs02385747
NCID-ZINC04411023