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CHEMDIV-ZINC02722909

 MMsINC code: MMs00886771
Type: Neutral
Formula: C23H29N3O3S
SMILES:   s1c2N=C3N(C=CC=C3C)C(=O)c2cc1C(=O)N1C(OCC1CC)(CCC(C)C)C
InChI:   InChI=1/C23H29N3O3S/c1-6-16-13-29-23(5,10-9-14(2)3)26(16)22(28)18-12-17-20(30-18)24-19-15(4)8-7-11-25(19)21(17)27/h7-8,11-12,14,16H,6,9-10,13H2,1-5H3/t16-,23-/m0/s1

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Potential Energy
Epot(MMFF94)=190.25 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.569 g/mol  logS: -6.46598  SlogP: 5.1109  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109192  Sterimol/B1: 2.53247  Sterimol/B2: 2.75589  Sterimol/B3: 5.89513
  Sterimol/B4: 9.07543  Sterimol/L: 16.2455 
 
 Surface and Volume Properties
  Accessible surface: 648.563  Positive charged surface: 417.863  Negative charged surface: 230.701  Volume: 407.625
  Hydrophobic surface: 508.462  Hydrophilic surface: 140.101
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.