MMsINC Database Search


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MMsINC code: MMs03520508

Type: Neutral
Formula: C₁₄H₂₃N₄O₃S+

SMILES:

S(CCCO)c1[n+](c2c([nH]1)N(C)C(=O)NC2=O)CCCCC

InChI:

InChI=1/C14H22N4O3S/c1-3-4-5-7-18-10-11(15-14(18)22-9-6-8-19)17(2)13(21)16-12(10)20/h19H,3-9H2,1-2H3,(H,16,20,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-9.33915 kcal/mol

Physical Properties
Molecular Weight: 327.429 g/mol	logS: -3.95172	SlogP: 1.5329	Reactive groups: 0

Topological Properties
Globularity: 0.053148	Sterimol/B1: 2.7646	Sterimol/B2: 3.64335	Sterimol/B3: 3.73598
Sterimol/B4: 9.85538	Sterimol/L: 15.4701

Surface and Volume Properties
Accessible surface: 593.523	Positive charged surface: 451.541	Negative charged surface: 141.982	Volume: 306
Hydrophobic surface: 348.263	Hydrophilic surface: 245.26

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 3
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: no related molecules available.