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NCID-ZINC04983375

 MMsINC code: MMs02423724
Type: Ionized
Formula: C18H19N4O3S-
SMILES:   S(C)c1ncnc2n(cnc12)C1OC(CCc2ccccc2)C(O)C1[O-]
InChI:   InChI=1/C18H19N4O3S/c1-26-17-13-16(19-9-20-17)22(10-21-13)18-15(24)14(23)12(25-18)8-7-11-5-3-2-4-6-11/h2-6,9-10,12,14-15,18,23H,7-8H2,1H3/q-1/t12-,14+,15+,18-/m0/s1

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Potential Energy
Epot(MMFF94)=72.5152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.441 g/mol  logS: -4.5684  SlogP: 2.33387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0564903  Sterimol/B1: 2.73043  Sterimol/B2: 3.733  Sterimol/B3: 3.94706
  Sterimol/B4: 7.83957  Sterimol/L: 18.3235 
 
 Surface and Volume Properties
  Accessible surface: 622.485  Positive charged surface: 378.869  Negative charged surface: 243.616  Volume: 336
  Hydrophobic surface: 438.15  Hydrophilic surface: 184.335
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 1  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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Parent related molecule:


MMs02423723
NCID-ZINC04983375