MMsINC Database Search


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MMsINC code: MMs01799237

Type: Neutral
Formula: C₁₅H₁₇N₅OS

SMILES:

S(\C=C(\NNC(=O)N)/c1ccccc1)c1nc(cc(n1)C)C

InChI:

InChI=1/C15H17N5OS/c1-10-8-11(2)18-15(17-10)22-9-13(19-20-14(16)21)12-6-4-3-5-7-12/h3-9,19H,1-2H3,(H3,16,20,21)/b13-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3341 kcal/mol

Physical Properties
Molecular Weight: 315.401 g/mol	logS: -4.46075	SlogP: 2.35704	Reactive groups: 0

Topological Properties
Globularity: 0.034149	Sterimol/B1: 2.97077	Sterimol/B2: 3.22829	Sterimol/B3: 4.05722
Sterimol/B4: 8.43402	Sterimol/L: 14.3848

Surface and Volume Properties
Accessible surface: 576.31	Positive charged surface: 333.506	Negative charged surface: 242.804	Volume: 296.25
Hydrophobic surface: 393.992	Hydrophilic surface: 182.318

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