ANALYTICONDISCOVERY-ZINC04222016

MMsINC code: MMs00030440

• Type: Neutral
• Formula: C₃₃H₄₇N₅O₃S
• SMILES: s1c2CC3(C(C(O)C(CC3)C(C(=O)N(CC=C)C)C)C(c2nc1NC(=O)c1ccc(cc1)CN1CCN(CC1)C)C)C
• InChI: InChI=1/C33H47N5O3S/c1-7-14-37(6)31(41)21(2)25-12-13-33(4)19-26-28(22(3)27(33)29(25)39)34-32(42-26)35-30(40)24-10-8-23(9-11-24)20-38-17-15-36(5)16-18-38/h7-11,21-22,25,27,29,39H,1,12-20H2,2-6H3,(H,34,35,40)/t21-,22-,25-,27+,29-,33+/m0/s1

Potential Energy
Epot(MMFF94)=206.535 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 593.837 g/mol
• logS: -5.52493
• SlogP: 4.74267
• Reactive groups: 0

Topological Properties

• Globularity: 0.0315239
• Sterimol/B1: 2.3575
• Sterimol/B2: 2.52509
• Sterimol/B3: 5.59039
• Sterimol/B4: 8.69035
• Sterimol/L: 28.171

Surface and Volume Properties

• Accessible surface: 942.993
• Positive charged surface: 690.807
• Negative charged surface: 252.185
• Volume: 583.625
• Hydrophobic surface: 718.645
• Hydrophilic surface: 224.348

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0