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CHEMDIV-ZINC02924858

 MMsINC code: MMs00892093
Type: Neutral
Formula: C18H25N5O4S
SMILES:   s1c2N=CN(CC(=O)NCC(=O)NCCN3CCOCC3)C(=O)c2c(C)c1C
InChI:   InChI=1/C18H25N5O4S/c1-12-13(2)28-17-16(12)18(26)23(11-21-17)10-15(25)20-9-14(24)19-3-4-22-5-7-27-8-6-22/h11H,3-10H2,1-2H3,(H,19,24)(H,20,25)

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Potential Energy
Epot(MMFF94)=81.5755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.495 g/mol  logS: -2.95512  SlogP: 0.04514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0304025  Sterimol/B1: 2.11452  Sterimol/B2: 3.08377  Sterimol/B3: 4.06772
  Sterimol/B4: 7.06858  Sterimol/L: 22.9877 
 
 Surface and Volume Properties
  Accessible surface: 695.344  Positive charged surface: 500.132  Negative charged surface: 195.212  Volume: 373.5
  Hydrophobic surface: 518.377  Hydrophilic surface: 176.967
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00892094
CHEMDIV-ZINC02924858