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PUBCHEM-ZINC02008293

MMsINC code: MMs02847618

Type: Ionized
Formula: C10H12N5O3S-
SMILES:   S1C(CO)C(O)C([O-])C1n1c2ncnc(N)c2nc1
InChI:   InChI=1/C10H12N5O3S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)/q-1/t4-,6-,7+,10+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=42.0694 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.304 g/mol  logS: -1.88344  SlogP: -0.7297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0764593  Sterimol/B1: 2.48367  Sterimol/B2: 3.37307  Sterimol/B3: 4.18128
  Sterimol/B4: 5.9543  Sterimol/L: 14.1691 
 
 Surface and Volume Properties
  Accessible surface: 456.914  Positive charged surface: 303.148  Negative charged surface: 153.766  Volume: 230.875
  Hydrophobic surface: 164.383  Hydrophilic surface: 292.531
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 1  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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Parent related molecule:


MMs02847617
PUBCHEM-ZINC02008293