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NCID-ZINC05546023

 MMsINC code: MMs02473902
Type: Neutral
Formula: C11H15N5O5S
SMILES:   S(C)C=1NC(=O)c2nc(n(c2N=1)C1OCC(O)C(O)C1O)N
InChI:   InChI=1/C11H15N5O5S/c1-22-11-14-7-4(8(20)15-11)13-10(12)16(7)9-6(19)5(18)3(17)2-21-9/h3,5-6,9,17-19H,2H2,1H3,(H2,12,13)(H,14,15,20)/t3-,5-,6+,9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.56 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.337 g/mol  logS: -2.08891  SlogP: -1.7338  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.215236  Sterimol/B1: 3.00429  Sterimol/B2: 3.215  Sterimol/B3: 4.23066
  Sterimol/B4: 7.53678  Sterimol/L: 11.2943 
 
 Surface and Volume Properties
  Accessible surface: 455.6  Positive charged surface: 291.798  Negative charged surface: 163.802  Volume: 259.75
  Hydrophobic surface: 147.796  Hydrophilic surface: 307.804
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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.