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IFLAB-ZINC04167053

MMsINC code: MMs02024579

Type: Neutral
Formula: C₁₈H₂₁N₃O₃S

SMILES:

s1cc(nc1-c1cccnc1)CCNC(=O)C1CCCCC1C(O)=O

InChI:

InChI=1/C18H21N3O3S/c22-16(14-5-1-2-6-15(14)18(23)24)20-9-7-13-11-25-17(21-13)12-4-3-8-19-10-12/h3-4,8,10-11,14-15H,1-2,5-7,9H2,(H,20,22)(H,23,24)/t14-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.7041 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 359.45 g/mol	logS: -3.13417	SlogP: 2.75477	Reactive groups: 0

Topological Properties
Globularity: 0.0226755	Sterimol/B1: 2.62339	Sterimol/B2: 3.52682	Sterimol/B3: 4.72214
Sterimol/B4: 6.45865	Sterimol/L: 18.9711

Surface and Volume Properties
Accessible surface: 625.892	Positive charged surface: 427.135	Negative charged surface: 198.757	Volume: 334
Hydrophobic surface: 491.153	Hydrophilic surface: 134.739

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02024580
IFLAB-ZINC04167053