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MMsINC code: MMs00999266

Type: Neutral
Formula: C₁₇H₂₁N₅O₃S

SMILES:

S(CC(=O)NCc1ccc(cc1)C(O)=O)c1nnnn1C1CCCCC1

InChI:

InChI=1/C17H21N5O3S/c23-15(18-10-12-6-8-13(9-7-12)16(24)25)11-26-17-19-20-21-22(17)14-4-2-1-3-5-14/h6-9,14H,1-5,10-11H2,(H,18,23)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.3201 kcal/mol

Physical Properties
Molecular Weight: 375.453 g/mol	logS: -4.23362	SlogP: 2.6469	Reactive groups: 0

Topological Properties
Globularity: 0.0398433	Sterimol/B1: 2.56831	Sterimol/B2: 2.83645	Sterimol/B3: 4.88386
Sterimol/B4: 5.97629	Sterimol/L: 21.3703

Surface and Volume Properties
Accessible surface: 646.046	Positive charged surface: 386.69	Negative charged surface: 225.76	Volume: 340.75
Hydrophobic surface: 431.472	Hydrophilic surface: 214.574

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs00999267
CHEMDIV-ZINC06720026