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CHEMDIV-ZINC00987281

 MMsINC code: MMs00860957
Type: Neutral
Formula: C18H22N4O3S
SMILES:   s1c2c(ncnc2N(CCO)CCO)c2cc3c(nc12)CC(OC3)(C)C
InChI:   InChI=1/C18H22N4O3S/c1-18(2)8-13-11(9-25-18)7-12-14-15(26-17(12)21-13)16(20-10-19-14)22(3-5-23)4-6-24/h7,10,23-24H,3-6,8-9H2,1-2H3

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Potential Energy
Epot(MMFF94)=156.393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.465 g/mol  logS: -4.05101  SlogP: 2.14817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0635742  Sterimol/B1: 2.54525  Sterimol/B2: 3.43554  Sterimol/B3: 4.7045
  Sterimol/B4: 6.5145  Sterimol/L: 18.0208 
 
 Surface and Volume Properties
  Accessible surface: 596.181  Positive charged surface: 441.472  Negative charged surface: 149.507  Volume: 338.625
  Hydrophobic surface: 369.806  Hydrophilic surface: 226.375
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.