MMsINC Database Search


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MMsINC code: MMs00134261

Type: Neutral
Formula: C₁₄H₁₇N₅OS

SMILES:

S(C(C(=O)Nc1ccc(cc1)C)C)c1nc(N)cc(n1)N

InChI:

InChI=1/C14H17N5OS/c1-8-3-5-10(6-4-8)17-13(20)9(2)21-14-18-11(15)7-12(16)19-14/h3-7,9H,1-2H3,(H,17,20)(H4,15,16,18,19)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.1519 kcal/mol

Physical Properties
Molecular Weight: 303.39 g/mol	logS: -4.77272	SlogP: 2.06872	Reactive groups: 0

Topological Properties
Globularity: 0.020448	Sterimol/B1: 2.50326	Sterimol/B2: 3.77844	Sterimol/B3: 3.95586
Sterimol/B4: 4.84282	Sterimol/L: 18.016

Surface and Volume Properties
Accessible surface: 555.527	Positive charged surface: 346.516	Negative charged surface: 209.01	Volume: 282.875
Hydrophobic surface: 298.98	Hydrophilic surface: 256.547

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.