MMsINC Database Search


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MMsINC code: MMs00757117

Type: Neutral
Formula: C₁₅H₁₇N₃O₅S

SMILES:

S(CCOC(=O)C=1C(NC(=O)NC=1C)c1cc([N+](=O)[O-])ccc1)C

InChI:

InChI=1/C15H17N3O5S/c1-9-12(14(19)23-6-7-24-2)13(17-15(20)16-9)10-4-3-5-11(8-10)18(21)22/h3-5,8,13H,6-7H2,1-2H3,(H2,16,17,20)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.7236 kcal/mol

Physical Properties
Molecular Weight: 351.383 g/mol	logS: -4.29967	SlogP: 2.2244	Reactive groups: 0

Topological Properties
Globularity: 0.107651	Sterimol/B1: 2.17405	Sterimol/B2: 2.63397	Sterimol/B3: 4.44152
Sterimol/B4: 8.19374	Sterimol/L: 15.1872

Surface and Volume Properties
Accessible surface: 549.464	Positive charged surface: 293.384	Negative charged surface: 256.08	Volume: 305.125
Hydrophobic surface: 333.242	Hydrophilic surface: 216.222

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.