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NCID-ZINC04723122

 MMsINC code: MMs02398109
Type: Neutral
Formula: C22H22N4O4S
SMILES:   S(Cc1c2c(ccc1C)cccc2)c1ncnc2n(cnc12)C1OC(CO)C(O)C1O
InChI:   InChI=1/C22H22N4O4S/c1-12-6-7-13-4-2-3-5-14(13)15(12)9-31-21-17-20(23-10-24-21)26(11-25-17)22-19(29)18(28)16(8-27)30-22/h2-7,10-11,16,18-19,22,27-29H,8-9H2,1H3/t16-,18+,19-,22+/m0/s1

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Potential Energy
Epot(MMFF94)=154.548 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.508 g/mol  logS: -6.3829  SlogP: 2.55362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0753619  Sterimol/B1: 2.37748  Sterimol/B2: 3.15593  Sterimol/B3: 6.15812
  Sterimol/B4: 7.93028  Sterimol/L: 18.9144 
 
 Surface and Volume Properties
  Accessible surface: 684.208  Positive charged surface: 451.188  Negative charged surface: 223.334  Volume: 392.625
  Hydrophobic surface: 444.577  Hydrophilic surface: 239.631
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.