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COMGENEX-ZINC04708718

 MMsINC code: MMs01153522
Type: Neutral
Formula: C21H30N4O3S
SMILES:   s1c(nnc1NC(=O)C(NC(=O)CCCCC)C(CC)C)-c1cc(OC)ccc1
InChI:   InChI=1/C21H30N4O3S/c1-5-7-8-12-17(26)22-18(14(3)6-2)19(27)23-21-25-24-20(29-21)15-10-9-11-16(13-15)28-4/h9-11,13-14,18H,5-8,12H2,1-4H3,(H,22,26)(H,23,25,27)/t14-,18+/m1/s1

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Potential Energy
Epot(MMFF94)=89.2227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.562 g/mol  logS: -7.43455  SlogP: 4.2634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.033525  Sterimol/B1: 2.46294  Sterimol/B2: 3.13339  Sterimol/B3: 4.76235
  Sterimol/B4: 8.63602  Sterimol/L: 23.7111 
 
 Surface and Volume Properties
  Accessible surface: 741.055  Positive charged surface: 500.492  Negative charged surface: 240.563  Volume: 407.375
  Hydrophobic surface: 566.138  Hydrophilic surface: 174.917
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.