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NCID-ZINC04946633

 MMsINC code: MMs02418287
Type: Neutral
Formula: C18H21N5O4S
SMILES:   S(Cc1ccccc1)c1nc(nc2n(cnc12)C1OC(CO)C(O)C1O)NC
InChI:   InChI=1/C18H21N5O4S/c1-19-18-21-15-12(16(22-18)28-8-10-5-3-2-4-6-10)20-9-23(15)17-14(26)13(25)11(7-24)27-17/h2-6,9,11,13-14,17,24-26H,7-8H2,1H3,(H,19,21,22)/t11-,13+,14+,17+/m0/s1

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Potential Energy
Epot(MMFF94)=102.783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.463 g/mol  logS: -4.4293  SlogP: 1.1337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0474105  Sterimol/B1: 2.57441  Sterimol/B2: 3.27666  Sterimol/B3: 4.147
  Sterimol/B4: 8.91161  Sterimol/L: 18.4179 
 
 Surface and Volume Properties
  Accessible surface: 653.468  Positive charged surface: 456.133  Negative charged surface: 197.335  Volume: 357.125
  Hydrophobic surface: 400.43  Hydrophilic surface: 253.038
 
 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


MMs02418288
NCID-ZINC04946633