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CHEMDIV-ZINC02922413

 MMsINC code: MMs00891554
Type: Neutral
Formula: C22H31N5O4S
SMILES:   s1c2N=CN(CC(=O)N3CCCCC3C)C(=O)c2c(C)c1C(=O)NCCN1CCOCC1
InChI:   InChI=1/C22H31N5O4S/c1-15-5-3-4-7-27(15)17(28)13-26-14-24-21-18(22(26)30)16(2)19(32-21)20(29)23-6-8-25-9-11-31-12-10-25/h14-15H,3-13H2,1-2H3,(H,23,29)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=105.133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 461.587 g/mol  logS: -3.74358  SlogP: 1.63512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0346394  Sterimol/B1: 2.02609  Sterimol/B2: 3.67028  Sterimol/B3: 4.66759
  Sterimol/B4: 6.05003  Sterimol/L: 24.0047 
 
 Surface and Volume Properties
  Accessible surface: 749.036  Positive charged surface: 562.675  Negative charged surface: 186.361  Volume: 429.75
  Hydrophobic surface: 603.973  Hydrophilic surface: 145.063
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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


MMs00891555
CHEMDIV-ZINC02922413