MMsINC Database Search


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MMsINC code: MMs03017896

Type: Neutral
Formula: C₁₀H₁₅N₅O₃S

SMILES:

S(C(n1c2N=C(NC(=O)c2nc1)N)CCO)CCO

InChI:

InChI=1/C10H15N5O3S/c11-10-13-8-7(9(18)14-10)12-5-15(8)6(1-2-16)19-4-3-17/h5-6,16-17H,1-4H2,(H3,11,13,14,18)/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.104 kcal/mol

Physical Properties
Molecular Weight: 285.328 g/mol	logS: -1.77037	SlogP: -0.7253	Reactive groups: 0

Topological Properties
Globularity: 0.316766	Sterimol/B1: 2.22459	Sterimol/B2: 2.55862	Sterimol/B3: 6.60116
Sterimol/B4: 8.26725	Sterimol/L: 12.2186

Surface and Volume Properties
Accessible surface: 495.985	Positive charged surface: 363.872	Negative charged surface: 132.113	Volume: 244.75
Hydrophobic surface: 201.785	Hydrophilic surface: 294.2

Pharmacophoric Properties
Hydrogen bond donors: 4	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.