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MMsINC code: MMs00451182

Type: Neutral
Formula: C₁₅H₁₇N₃O₄S

SMILES:

S(CCC(NC(=O)CN1C=Nc2c(cccc2)C1=O)C(O)=O)C

InChI:

InChI=1/C15H17N3O4S/c1-23-7-6-12(15(21)22)17-13(19)8-18-9-16-11-5-3-2-4-10(11)14(18)20/h2-5,9,12H,6-8H2,1H3,(H,17,19)(H,21,22)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.3828 kcal/mol

Physical Properties
Molecular Weight: 335.384 g/mol	logS: -3.3438	SlogP: 1.1247	Reactive groups: 0

Topological Properties
Globularity: 0.0578569	Sterimol/B1: 1.97662	Sterimol/B2: 3.48534	Sterimol/B3: 3.7001
Sterimol/B4: 8.82623	Sterimol/L: 16.8035

Surface and Volume Properties
Accessible surface: 585.905	Positive charged surface: 349.794	Negative charged surface: 236.111	Volume: 300.125
Hydrophobic surface: 359.649	Hydrophilic surface: 226.256

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00451183
AURORAFEINCHEMIE-ZINC02131319