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SIAL-ZINC04546892

 MMsINC code: MMs03922142
Type: Neutral
Formula: C17H17N5O7S
SMILES:   S(Cc1cc([N+](=O)[O-])ccc1O)c1ncnc2n(cnc12)C1OC(CO)C(O)C1O
InChI:   InChI=1/C17H17N5O7S/c23-4-11-13(25)14(26)17(29-11)21-7-20-12-15(21)18-6-19-16(12)30-5-8-3-9(22(27)28)1-2-10(8)24/h1-3,6-7,11,13-14,17,23-26H,4-5H2/t11-,13+,14+,17-/m0/s1

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Potential Energy
Epot(MMFF94)=130.955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.417 g/mol  logS: -4.45938  SlogP: 0.7058  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0615087  Sterimol/B1: 2.69325  Sterimol/B2: 4.02234  Sterimol/B3: 5.33478
  Sterimol/B4: 6.27863  Sterimol/L: 19.8626 
 
 Surface and Volume Properties
  Accessible surface: 667.774  Positive charged surface: 427.565  Negative charged surface: 240.208  Volume: 352
  Hydrophobic surface: 304.449  Hydrophilic surface: 363.325
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03922143
SIAL-ZINC04546892