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PUBCHEM-ZINC06015120

 MMsINC code: MMs03489541
Type: Neutral
Formula: C23H32N4O4S
SMILES:   S=C(N(CC1=Cc2c(NC1=O)cc1OCCOc1c2)CCN1CCOCC1)NCC(C)C
InChI:   InChI=1/C23H32N4O4S/c1-16(2)14-24-23(32)27(4-3-26-5-7-29-8-6-26)15-18-11-17-12-20-21(31-10-9-30-20)13-19(17)25-22(18)28/h11-13,16H,3-10,14-15H2,1-2H3,(H,24,32)(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.82 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.599 g/mol  logS: -4.75588  SlogP: 1.958  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118665  Sterimol/B1: 2.41148  Sterimol/B2: 2.42796  Sterimol/B3: 6.20054
  Sterimol/B4: 11.8039  Sterimol/L: 17.0469 
 
 Surface and Volume Properties
  Accessible surface: 725.283  Positive charged surface: 545.194  Negative charged surface: 180.088  Volume: 437.625
  Hydrophobic surface: 549.733  Hydrophilic surface: 175.55
 
 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


MMs03489542
PUBCHEM-ZINC06015120