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NCID-ZINC04983377

 MMsINC code: MMs02423727
Type: Neutral
Formula: C18H20N4O3S
SMILES:   S(C)c1ncnc2n(cnc12)C1OC(CCc2ccccc2)C(O)C1O
InChI:   InChI=1/C18H20N4O3S/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/h2-6,9-10,12,14-15,18,23-24H,7-8H2,1H3/t12-,14+,15-,18-/m0/s1

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Potential Energy
Epot(MMFF94)=92.2344 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.449 g/mol  logS: -4.49688  SlogP: 1.89567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0414924  Sterimol/B1: 2.87701  Sterimol/B2: 3.54449  Sterimol/B3: 3.86727
  Sterimol/B4: 7.2714  Sterimol/L: 19.4997 
 
 Surface and Volume Properties
  Accessible surface: 638.458  Positive charged surface: 426.686  Negative charged surface: 211.772  Volume: 338.5
  Hydrophobic surface: 434.657  Hydrophilic surface: 203.801
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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


MMs02423728
NCID-ZINC04983377