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MMsINC code: MMs02431125

Type: Neutral
Formula: C₁₁H₁₄ClN₅O₃S

SMILES:

Clc1nc(N)c2ncn(c2n1)C1OC(CSC)C(O)C1O

InChI:

InChI=1/C11H14ClN5O3S/c1-21-2-4-6(18)7(19)10(20-4)17-3-14-5-8(13)15-11(12)16-9(5)17/h3-4,6-7,10,18-19H,2H2,1H3,(H2,13,15,16)/t4-,6-,7+,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3477 kcal/mol

Physical Properties
Molecular Weight: 331.784 g/mol	logS: -3.49313	SlogP: 0.1396	Reactive groups: 1

Topological Properties
Globularity: 0.070482	Sterimol/B1: 2.21217	Sterimol/B2: 3.48776	Sterimol/B3: 4.23485
Sterimol/B4: 6.99027	Sterimol/L: 15.5157

Surface and Volume Properties
Accessible surface: 539.812	Positive charged surface: 326.584	Negative charged surface: 213.228	Volume: 269.875
Hydrophobic surface: 283.764	Hydrophilic surface: 256.048

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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

MMs02431126
NCID-ZINC05045535