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CHEMDIV-ZINC06736796

 MMsINC code: MMs01004872
Type: Neutral
Formula: C20H29N3O3S2
SMILES:   s1c2cc(S(=O)(=O)NC(CC(C)C)C(=O)N3CC(CCC3)C)ccc2nc1C
InChI:   InChI=1/C20H29N3O3S2/c1-13(2)10-18(20(24)23-9-5-6-14(3)12-23)22-28(25,26)16-7-8-17-19(11-16)27-15(4)21-17/h7-8,11,13-14,18,22H,5-6,9-10,12H2,1-4H3/t14-,18-/m1/s1

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Potential Energy
Epot(MMFF94)=62.7492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.602 g/mol  logS: -4.48218  SlogP: 3.55622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176065  Sterimol/B1: 2.30622  Sterimol/B2: 4.32853  Sterimol/B3: 5.80007
  Sterimol/B4: 8.91652  Sterimol/L: 16.7725 
 
 Surface and Volume Properties
  Accessible surface: 656.999  Positive charged surface: 403.706  Negative charged surface: 253.292  Volume: 392.375
  Hydrophobic surface: 495.098  Hydrophilic surface: 161.901
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.