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ASINEX-ZINC00661086

 MMsINC code: MMs00146538
Type: Neutral
Formula: C21H29N5O2S
SMILES:   S(CC(=O)NC1CCCCC1)c1nnc(n1CC)C(NC(=O)c1ccccc1)C
InChI:   InChI=1/C21H29N5O2S/c1-3-26-19(15(2)22-20(28)16-10-6-4-7-11-16)24-25-21(26)29-14-18(27)23-17-12-8-5-9-13-17/h4,6-7,10-11,15,17H,3,5,8-9,12-14H2,1-2H3,(H,22,28)(H,23,27)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=42.571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.562 g/mol  logS: -5.54451  SlogP: 3.6919  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0374224  Sterimol/B1: 2.0505  Sterimol/B2: 2.40717  Sterimol/B3: 6.63657
  Sterimol/B4: 8.38285  Sterimol/L: 22.7729 
 
 Surface and Volume Properties
  Accessible surface: 737.461  Positive charged surface: 479.255  Negative charged surface: 258.206  Volume: 406.5
  Hydrophobic surface: 560.188  Hydrophilic surface: 177.273
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: no related molecules available.