MMsINC Database Search


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MMsINC code: MMs00449186

Type: Neutral
Formula: C₁₄H₁₇N₅OS

SMILES:

S(CCC(N)C(=O)N\N=C\c1c2nccnc2ccc1)C

InChI:

InChI=1/C14H17N5OS/c1-21-8-5-11(15)14(20)19-18-9-10-3-2-4-12-13(10)17-7-6-16-12/h2-4,6-7,9,11H,5,8,15H2,1H3,(H,19,20)/b18-9+/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.591 kcal/mol

Physical Properties
Molecular Weight: 303.39 g/mol	logS: -1.95446	SlogP: 1.1603	Reactive groups: 0

Topological Properties
Globularity: 0.0330246	Sterimol/B1: 2.74299	Sterimol/B2: 3.80575	Sterimol/B3: 4.41672
Sterimol/B4: 5.82509	Sterimol/L: 17.9742

Surface and Volume Properties
Accessible surface: 566.838	Positive charged surface: 394.593	Negative charged surface: 172.245	Volume: 286.25
Hydrophobic surface: 375.799	Hydrophilic surface: 191.039

Pharmacophoric Properties
Hydrogen bond donors: 2	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.