MMsINC Database Search


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MMsINC code: MMs02455529

Type: Neutral
Formula: C₁₃H₁₉ClN₄O₄S

SMILES:

Clc1ncnc2n(cnc12)C(SCC)CC(O)C(O)C(O)CO

InChI:

InChI=1/C13H19ClN4O4S/c1-2-23-9(3-7(20)11(22)8(21)4-19)18-6-17-10-12(14)15-5-16-13(10)18/h5-9,11,19-22H,2-4H2,1H3/t7-,8+,9+,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.765 kcal/mol

Physical Properties
Molecular Weight: 362.838 g/mol	logS: -3.00293	SlogP: 0.292	Reactive groups: 0

Topological Properties
Globularity: 0.121362	Sterimol/B1: 2.15655	Sterimol/B2: 4.20337	Sterimol/B3: 4.83552
Sterimol/B4: 9.13828	Sterimol/L: 16.7163

Surface and Volume Properties
Accessible surface: 583.91	Positive charged surface: 386.492	Negative charged surface: 197.417	Volume: 310.625
Hydrophobic surface: 327.03	Hydrophilic surface: 256.88

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 7	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: no related molecules available.