MMsINC Database Search


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MMsINC code: MMs01824944

Type: Neutral
Formula: C₁₄H₁₆N₄O₂S

SMILES:

S=C(NCc1ccccc1)NC(Cc1nc[nH]c1)C(O)=O

InChI:

InChI=1/C14H16N4O2S/c19-13(20)12(6-11-8-15-9-17-11)18-14(21)16-7-10-4-2-1-3-5-10/h1-5,8-9,12H,6-7H2,(H,15,17)(H,19,20)(H2,16,18,21)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.3537 kcal/mol

Physical Properties
Molecular Weight: 304.374 g/mol	logS: -3.17122	SlogP: 1.33607	Reactive groups: 1

Topological Properties
Globularity: 0.0541889	Sterimol/B1: 2.58496	Sterimol/B2: 4.6294	Sterimol/B3: 5.17449
Sterimol/B4: 6.23719	Sterimol/L: 15.196

Surface and Volume Properties
Accessible surface: 554.631	Positive charged surface: 341.163	Negative charged surface: 213.468	Volume: 281.5
Hydrophobic surface: 334.46	Hydrophilic surface: 220.171

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.