MMsINC Database Search


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MMsINC code: MMs03076692

Type: Neutral
Formula: C₁₄H₂₀N₆O₂S

SMILES:

S1C(CO)C(O)CC1n1c2nc(nc(N(C)C3CC3)c2nc1)N

InChI:

InChI=1/C14H20N6O2S/c1-19(7-2-3-7)12-11-13(18-14(15)17-12)20(6-16-11)10-4-8(22)9(5-21)23-10/h6-10,21-22H,2-5H2,1H3,(H2,15,17,18)/t8-,9+,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.971 kcal/mol

Physical Properties
Molecular Weight: 336.42 g/mol	logS: -3.29776	SlogP: 0.4599	Reactive groups: 0

Topological Properties
Globularity: 0.0639077	Sterimol/B1: 3.35965	Sterimol/B2: 3.73605	Sterimol/B3: 4.37966
Sterimol/B4: 6.39396	Sterimol/L: 15.1015

Surface and Volume Properties
Accessible surface: 544.328	Positive charged surface: 427.173	Negative charged surface: 117.154	Volume: 303.75
Hydrophobic surface: 302.74	Hydrophilic surface: 241.588

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.