MMsINC Database Search


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MMsINC code: MMs02262200

Type: Ionized
Formula: C₁₄H₁₉N₄O₂S+

SMILES:

S=C1NC(CCCC([NH3+])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)/p+1/t10-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8084 kcal/mol

Physical Properties
Molecular Weight: 307.398 g/mol	logS: -3.64415	SlogP: -0.4576	Reactive groups: 0

Topological Properties
Globularity: 0.072295	Sterimol/B1: 3.43951	Sterimol/B2: 3.55363	Sterimol/B3: 4.58025
Sterimol/B4: 5.53312	Sterimol/L: 17.5212

Surface and Volume Properties
Accessible surface: 559.603	Positive charged surface: 345.527	Negative charged surface: 214.077	Volume: 290.125
Hydrophobic surface: 282.733	Hydrophilic surface: 276.87

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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:

Parent related molecule:

MMs02262199
NCID-ZINC01611603