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IBS-ZINC05477933

 MMsINC code: MMs01951352
Type: Neutral
Formula: C22H29N5O2S
SMILES:   s1c2c(ncnc2NC(CC)CO)c2c3CC(OCc3c(nc12)N1CCCC1)(C)C
InChI:   InChI=1/C22H29N5O2S/c1-4-13(10-28)25-19-18-17(23-12-24-19)16-14-9-22(2,3)29-11-15(14)20(26-21(16)30-18)27-7-5-6-8-27/h12-13,28H,4-11H2,1-3H3,(H,23,24,25)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=130.258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.573 g/mol  logS: -5.28971  SlogP: 4.14017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0773764  Sterimol/B1: 2.12635  Sterimol/B2: 4.78011  Sterimol/B3: 6.40273
  Sterimol/B4: 8.26055  Sterimol/L: 16.4059 
 
 Surface and Volume Properties
  Accessible surface: 700.016  Positive charged surface: 537.714  Negative charged surface: 157.401  Volume: 408.75
  Hydrophobic surface: 496.828  Hydrophilic surface: 203.188
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.