MMsINC Database Search


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MMsINC code: MMs00543749

Type: Neutral
Formula: C₁₆H₁₉N₃O₅S

SMILES:

S(CCOC(=O)C=1C(NC(=O)NC=1C)c1cc([N+](=O)[O-])c(cc1)C)C

InChI:

InChI=1/C16H19N3O5S/c1-9-4-5-11(8-12(9)19(22)23)14-13(10(2)17-16(21)18-14)15(20)24-6-7-25-3/h4-5,8,14H,6-7H2,1-3H3,(H2,17,18,21)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8359 kcal/mol

Physical Properties
Molecular Weight: 365.41 g/mol	logS: -4.46014	SlogP: 2.53282	Reactive groups: 0

Topological Properties
Globularity: 0.117412	Sterimol/B1: 2.29831	Sterimol/B2: 2.41326	Sterimol/B3: 4.67738
Sterimol/B4: 8.91219	Sterimol/L: 14.8035

Surface and Volume Properties
Accessible surface: 557.213	Positive charged surface: 312.767	Negative charged surface: 244.445	Volume: 321
Hydrophobic surface: 358.859	Hydrophilic surface: 198.354

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: no related molecules available.