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MMsINC code: MMs02262199

Type: Neutral
Formula: C₁₄H₁₈N₄O₂S

SMILES:

S=C1NC(CCCC(N)C(=O)N)C(=O)N1c1ccccc1

InChI:

InChI=1/C14H18N4O2S/c15-10(12(16)19)7-4-8-11-13(20)18(14(21)17-11)9-5-2-1-3-6-9/h1-3,5-6,10-11H,4,7-8,15H2,(H2,16,19)(H,17,21)/t10-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9631 kcal/mol

Physical Properties
Molecular Weight: 306.39 g/mol	logS: -3.66854	SlogP: 0.2592	Reactive groups: 0

Topological Properties
Globularity: 0.0516545	Sterimol/B1: 2.85911	Sterimol/B2: 3.52047	Sterimol/B3: 4.3054
Sterimol/B4: 5.71482	Sterimol/L: 17.0945

Surface and Volume Properties
Accessible surface: 554.119	Positive charged surface: 322.168	Negative charged surface: 231.951	Volume: 283.25
Hydrophobic surface: 275.935	Hydrophilic surface: 278.184

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

search links for this molecule:

Ions/Tautomers related molecules

MMs02262200
NCID-ZINC01611603