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CHEMDIV-ZINC03008048

 MMsINC code: MMs00901361
Type: Neutral
Formula: C21H31N5O2S
SMILES:   S1c2c(NC(=O)C1N1CCCC1)cc(cc2)C(=O)NCCCN1CCN(CC1)C
InChI:   InChI=1/C21H31N5O2S/c1-24-11-13-25(14-12-24)8-4-7-22-19(27)16-5-6-18-17(15-16)23-20(28)21(29-18)26-9-2-3-10-26/h5-6,15,21H,2-4,7-14H2,1H3,(H,22,27)(H,23,28)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.578 g/mol  logS: -3.38073  SlogP: 1.52  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0328569  Sterimol/B1: 2.94801  Sterimol/B2: 4.24251  Sterimol/B3: 4.39277
  Sterimol/B4: 6.53478  Sterimol/L: 21.7034 
 
 Surface and Volume Properties
  Accessible surface: 723.26  Positive charged surface: 560.243  Negative charged surface: 163.017  Volume: 404.875
  Hydrophobic surface: 586.517  Hydrophilic surface: 136.743
 
 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


MMs00901362
CHEMDIV-ZINC03008048