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CHEMDIV-ZINC04799502

 MMsINC code: MMs00957613
Type: Ionized
Formula: C21H26N5O5S2+
SMILES:   s1c2N=CN(CC(=O)Nc3ccccc3OC)C(=O)c2c(S(=O)(=O)N2CC[NH+](CC2)C
)c1C
InChI:   InChI=1/C21H25N5O5S2/c1-14-19(33(29,30)26-10-8-24(2)9-11-26)18-20(32-14)22-13-25(21(18)28)12-17(27)23-15-6-4-5-7-16(15)31-3/h4-7,13H,8-12H2,1-3H3,(H,23,27)/p+1

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Potential Energy
Epot(MMFF94)=66.9477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 492.601 g/mol  logS: -4.24285  SlogP: 0.33842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109978  Sterimol/B1: 2.82646  Sterimol/B2: 3.33992  Sterimol/B3: 6.02836
  Sterimol/B4: 9.34277  Sterimol/L: 17.1266 
 
 Surface and Volume Properties
  Accessible surface: 737.018  Positive charged surface: 512.025  Negative charged surface: 224.993  Volume: 435.125
  Hydrophobic surface: 548.996  Hydrophilic surface: 188.022
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 1
  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: 0
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Parent related molecule:


MMs00957612
CHEMDIV-ZINC04799502