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CHEMDIV-ZINC06806272

 MMsINC code: MMs01033581
Type: Neutral
Formula: C21H32N4OS
SMILES:   s1c2cc(ccc2nc1N1CCC(CC1)C)C(=O)NCCCN(CC)CC
InChI:   InChI=1/C21H32N4OS/c1-4-24(5-2)12-6-11-22-20(26)17-7-8-18-19(15-17)27-21(23-18)25-13-9-16(3)10-14-25/h7-8,15-16H,4-6,9-14H2,1-3H3,(H,22,26)

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Potential Energy
Epot(MMFF94)=84.9569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.58 g/mol  logS: -4.76872  SlogP: 3.9943  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0176473  Sterimol/B1: 2.35213  Sterimol/B2: 3.10294  Sterimol/B3: 4.86734
  Sterimol/B4: 6.0836  Sterimol/L: 23.1074 
 
 Surface and Volume Properties
  Accessible surface: 723.025  Positive charged surface: 522.836  Negative charged surface: 200.188  Volume: 396
  Hydrophobic surface: 581.612  Hydrophilic surface: 141.413
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01033582
CHEMDIV-ZINC06806272