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SIAL-ZINC04546786

 MMsINC code: MMs03922122
Type: Neutral
Formula: C17H18N6O7S
SMILES:   S(Cc1cc([N+](=O)[O-])ccc1O)c1nc(nc2n(cnc12)C1OC(CO)C(O)C1O)N
InChI:   InChI=1/C17H18N6O7S/c18-17-20-14-11(19-6-22(14)16-13(27)12(26)10(4-24)30-16)15(21-17)31-5-7-3-8(23(28)29)1-2-9(7)25/h1-3,6,10,12-13,16,24-27H,4-5H2,(H2,18,20,21)/t10-,12+,13-,16+/m0/s1

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Potential Energy
Epot(MMFF94)=119.023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.432 g/mol  logS: -4.782  SlogP: 0.288  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0636781  Sterimol/B1: 3.66138  Sterimol/B2: 3.77978  Sterimol/B3: 5.38288
  Sterimol/B4: 7.19405  Sterimol/L: 19.2448 
 
 Surface and Volume Properties
  Accessible surface: 677.068  Positive charged surface: 422.653  Negative charged surface: 254.416  Volume: 361.875
  Hydrophobic surface: 260.236  Hydrophilic surface: 416.832
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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: 0
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Ions/Tautomers related molecules: no related molecules available.