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NCID-ZINC04775799

 MMsINC code: MMs02404337
Type: Neutral
Formula: C11H13N5O2S
SMILES:   S(C)c1nc(N)c2ncn(c2n1)C1OCC(O)C=C1
InChI:   InChI=1/C11H13N5O2S/c1-19-11-14-9(12)8-10(15-11)16(5-13-8)7-3-2-6(17)4-18-7/h2-3,5-7,17H,4H2,1H3,(H2,12,14,15)/t6-,7+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.2131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.324 g/mol  logS: -3.49672  SlogP: 0.6718  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0537906  Sterimol/B1: 2.64827  Sterimol/B2: 3.11129  Sterimol/B3: 3.66074
  Sterimol/B4: 6.6727  Sterimol/L: 14.6995 
 
 Surface and Volume Properties
  Accessible surface: 489.113  Positive charged surface: 335.644  Negative charged surface: 153.469  Volume: 243.875
  Hydrophobic surface: 243.953  Hydrophilic surface: 245.16
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.