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PUBCHEM-ZINC00690234

 MMsINC code: MMs02728401
Type: Neutral
Formula: C23H33N5O4S
SMILES:   s1cc(nc1NC(=O)CN(C(=O)C1CCCCC1)C1CC1)CC(=O)NC1CCCCNC1=O
InChI:   InChI=1/C23H33N5O4S/c29-19(26-18-8-4-5-11-24-21(18)31)12-16-14-33-23(25-16)27-20(30)13-28(17-9-10-17)22(32)15-6-2-1-3-7-15/h14-15,17-18H,1-13H2,(H,24,31)(H,26,29)(H,25,27,30)/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=107.532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 475.614 g/mol  logS: -4.81906  SlogP: 1.98027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0624334  Sterimol/B1: 2.49212  Sterimol/B2: 3.31889  Sterimol/B3: 7.20381
  Sterimol/B4: 7.3433  Sterimol/L: 21.4403 
 
 Surface and Volume Properties
  Accessible surface: 794.198  Positive charged surface: 561.41  Negative charged surface: 232.789  Volume: 447.625
  Hydrophobic surface: 575.645  Hydrophilic surface: 218.553
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules: no related molecules available.